REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2ov1_1_A DATA FIRST_RESID 47 DATA SEQUENCE DAMDITVSIP PQQYFLEKIG GDLVRVSVLV PGNNDPHTYE PKPQQLAALS DATA SEQUENCE EAEAYVLIGL GFEQPWLEKL KAANANMKLI DSAQGITPLE MPGRLXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXMVA DPHIWLSPTL VKRQATTIAK DATA SEQUENCE ELAELDPDNR DQYEANLAAF LAELERLNQE LGQILQPLPQ RKFIVFHPSW DATA SEQUENCE AYFARDYNLV QIPIEVEGQE PSAQELKQLI DTAKENNLTM VFGETQFSTK DATA SEQUENCE SSEAIAAEIG AGVELLDPLA ADWSSNLKAV AQKIANANSA QP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 47 D HA 0.000 nan 4.640 nan 0.000 0.175 47 D C 0.000 176.303 176.300 0.005 0.000 2.045 47 D CA 0.000 54.000 54.000 0.000 0.000 0.868 47 D CB 0.000 40.802 40.800 0.003 0.000 0.688 48 A N 3.001 125.823 122.820 0.004 0.000 2.242 48 A HA 0.723 5.036 4.320 -0.012 0.000 0.304 48 A C 0.219 177.815 177.584 0.021 0.000 1.100 48 A CA -0.551 51.493 52.037 0.013 0.000 0.860 48 A CB 0.866 19.868 19.000 0.005 0.000 1.168 48 A HN 0.585 nan 8.150 nan 0.000 0.503 49 M N 1.224 120.845 119.600 0.036 0.000 2.108 49 M HA 0.155 4.628 4.480 -0.012 0.000 0.354 49 M C -0.976 175.334 176.300 0.015 0.000 1.229 49 M CA -0.343 54.977 55.300 0.033 0.000 1.081 49 M CB 0.326 32.959 32.600 0.055 0.000 1.606 49 M HN 0.587 nan 8.290 nan 0.000 0.467 50 D N 5.689 126.094 120.400 0.008 0.000 2.342 50 D HA 0.216 4.849 4.640 -0.012 0.000 0.260 50 D C -0.887 175.409 176.300 -0.007 0.000 1.278 50 D CA 0.449 54.449 54.000 -0.001 0.000 0.910 50 D CB 0.352 41.153 40.800 0.002 0.000 1.079 50 D HN 0.382 nan 8.370 nan 0.000 0.496 51 I N 1.805 122.361 120.570 -0.025 0.000 2.509 51 I HA 0.154 4.317 4.170 -0.012 0.000 0.293 51 I C 0.417 176.479 176.117 -0.092 0.000 1.020 51 I CA -0.335 60.938 61.300 -0.046 0.000 1.088 51 I CB 2.200 40.170 38.000 -0.049 0.000 1.267 51 I HN 0.024 nan 8.210 nan 0.000 0.430 52 T N 5.645 120.115 114.554 -0.139 0.000 2.855 52 T HA 0.761 5.104 4.350 -0.012 0.000 0.281 52 T C -0.407 173.951 174.700 -0.570 0.000 1.007 52 T CA -0.555 61.392 62.100 -0.254 0.000 1.009 52 T CB 1.560 70.350 68.868 -0.129 0.000 0.983 52 T HN 0.438 nan 8.240 nan 0.000 0.455 53 V N 0.005 119.605 119.914 -0.524 0.000 3.074 53 V HA 0.663 4.776 4.120 -0.012 0.000 0.314 53 V C 0.803 176.633 176.094 -0.440 0.000 1.117 53 V CA -0.713 61.250 62.300 -0.563 0.000 1.014 53 V CB 1.669 33.307 31.823 -0.309 0.000 1.057 53 V HN 0.745 nan 8.190 nan 0.000 0.438 54 S N 1.657 117.228 115.700 -0.214 0.000 2.348 54 S HA 0.258 4.721 4.470 -0.012 0.000 0.219 54 S C 0.675 175.239 174.600 -0.061 0.000 1.033 54 S CA 1.643 59.901 58.200 0.095 0.000 0.974 54 S CB -0.451 63.061 63.200 0.520 0.000 0.868 54 S HN 0.857 nan 8.310 nan 0.000 0.459 55 I N -2.221 118.243 120.570 -0.177 0.000 2.892 55 I HA 0.463 4.626 4.170 -0.012 0.000 0.306 55 I C -2.685 173.247 176.117 -0.308 0.000 1.078 55 I CA -2.818 58.327 61.300 -0.258 0.000 1.032 55 I CB 1.688 39.466 38.000 -0.369 0.000 1.229 55 I HN -0.205 nan 8.210 nan 0.000 0.435 56 P HA -0.089 nan 4.420 nan 0.000 0.217 56 P C -1.611 175.527 177.300 -0.271 0.000 1.151 56 P CA 2.053 65.031 63.100 -0.204 0.000 0.849 56 P CB -1.059 30.567 31.700 -0.124 0.000 0.787 57 P HA -0.159 nan 4.420 nan 0.000 0.218 57 P C 1.538 178.193 177.300 -1.074 0.000 1.148 57 P CA 1.521 64.275 63.100 -0.575 0.000 0.822 57 P CB -0.494 30.895 31.700 -0.519 0.000 0.784 58 Q N -0.730 118.612 119.800 -0.764 0.000 2.123 58 Q HA -0.203 4.130 4.340 -0.012 0.000 0.199 58 Q C 2.342 178.133 176.000 -0.350 0.000 0.966 58 Q CA 1.099 56.564 55.803 -0.564 0.000 0.845 58 Q CB -0.429 28.134 28.738 -0.292 0.000 0.907 58 Q HN 0.345 nan 8.270 nan 0.000 0.439 59 Q N 0.102 119.731 119.800 -0.284 0.000 2.135 59 Q HA -0.250 4.083 4.340 -0.012 0.000 0.204 59 Q C 1.790 177.700 176.000 -0.151 0.000 0.981 59 Q CA 1.409 57.107 55.803 -0.175 0.000 0.856 59 Q CB -0.206 28.449 28.738 -0.138 0.000 0.902 59 Q HN 0.445 nan 8.270 nan 0.000 0.425 60 Y N 0.136 120.244 120.300 -0.319 0.000 2.128 60 Y HA -0.254 4.289 4.550 -0.011 0.000 0.284 60 Y C 1.521 177.298 175.900 -0.204 0.000 1.154 60 Y CA 2.093 60.046 58.100 -0.245 0.000 1.149 60 Y CB -0.424 37.890 38.460 -0.243 0.000 0.976 60 Y HN 0.186 nan 8.280 nan 0.000 0.505 61 F N -1.003 118.848 119.950 -0.166 0.000 2.075 61 F HA -0.294 4.225 4.527 -0.013 0.000 0.297 61 F C 2.273 177.924 175.800 -0.248 0.000 1.113 61 F CA 0.372 58.221 58.000 -0.253 0.000 1.218 61 F CB -0.441 38.501 39.000 -0.098 0.000 0.984 61 F HN 0.072 nan 8.300 nan 0.000 0.472 62 L N 0.191 121.425 121.223 0.018 0.000 2.141 62 L HA -0.184 4.149 4.340 -0.012 0.000 0.209 62 L C 2.230 179.054 176.870 -0.077 0.000 1.094 62 L CA 1.614 56.441 54.840 -0.021 0.000 0.763 62 L CB -0.987 41.050 42.059 -0.037 0.000 0.908 62 L HN 0.168 nan 8.230 nan 0.000 0.437 63 E N -0.076 120.031 120.200 -0.156 0.000 2.107 63 E HA -0.152 4.191 4.350 -0.012 0.000 0.191 63 E C 2.144 178.599 176.600 -0.241 0.000 0.982 63 E CA 0.876 57.166 56.400 -0.184 0.000 0.809 63 E CB 0.189 29.760 29.700 -0.214 0.000 0.756 63 E HN 0.098 nan 8.360 nan 0.000 0.459 64 K N -0.145 120.021 120.400 -0.391 0.000 2.148 64 K HA -0.039 4.274 4.320 -0.012 0.000 0.204 64 K C 2.080 178.553 176.600 -0.213 0.000 1.050 64 K CA 0.940 56.952 56.287 -0.459 0.000 0.942 64 K CB -0.048 31.838 32.500 -1.023 0.000 0.724 64 K HN 0.283 nan 8.250 nan 0.000 0.446 65 I N -0.717 119.787 120.570 -0.109 0.000 2.512 65 I HA -0.044 4.119 4.170 -0.012 0.000 0.247 65 I C 2.359 178.530 176.117 0.090 0.000 1.094 65 I CA 0.937 62.267 61.300 0.049 0.000 1.427 65 I CB -0.337 37.736 38.000 0.123 0.000 1.149 65 I HN 0.102 nan 8.210 nan 0.000 0.438 66 G N 0.168 109.023 108.800 0.092 0.000 2.430 66 G HA2 0.254 4.207 3.960 -0.012 0.000 0.216 66 G HA3 0.254 4.207 3.960 -0.012 0.000 0.216 66 G C 1.123 175.998 174.900 -0.043 0.000 1.146 66 G CA 0.694 45.870 45.100 0.127 0.000 0.793 66 G HN 0.577 nan 8.290 nan 0.000 0.537 67 G N 1.256 110.014 108.800 -0.069 0.000 2.564 67 G HA2 -0.334 3.619 3.960 -0.012 0.000 0.273 67 G HA3 -0.334 3.619 3.960 -0.012 0.000 0.273 67 G C 0.630 175.489 174.900 -0.068 0.000 1.242 67 G CA 0.770 45.816 45.100 -0.090 0.000 0.951 67 G HN 0.783 nan 8.290 nan 0.000 0.564 68 D N 0.560 120.918 120.400 -0.070 0.000 2.358 68 D HA 0.134 4.767 4.640 -0.012 0.000 0.241 68 D C 2.016 178.291 176.300 -0.042 0.000 1.094 68 D CA 0.522 54.491 54.000 -0.051 0.000 0.907 68 D CB -0.134 40.637 40.800 -0.048 0.000 0.893 68 D HN 0.460 nan 8.370 nan 0.000 0.528 69 L N -0.085 121.109 121.223 -0.048 0.000 2.529 69 L HA 0.137 4.470 4.340 -0.012 0.000 0.223 69 L C 0.510 177.413 176.870 0.056 0.000 1.113 69 L CA -0.051 54.780 54.840 -0.016 0.000 0.861 69 L CB 0.309 42.306 42.059 -0.103 0.000 1.012 69 L HN 0.067 nan 8.230 nan 0.000 0.461 70 V N -3.254 116.682 119.914 0.037 0.000 2.962 70 V HA 0.520 4.633 4.120 -0.012 0.000 0.313 70 V C -0.579 175.514 176.094 -0.001 0.000 1.099 70 V CA -0.941 61.380 62.300 0.035 0.000 0.971 70 V CB 2.294 34.147 31.823 0.050 0.000 1.028 70 V HN 0.090 nan 8.190 nan 0.000 0.430 71 R N 2.376 122.871 120.500 -0.008 0.000 2.352 71 R HA 0.680 5.013 4.340 -0.012 0.000 0.304 71 R C -1.382 174.898 176.300 -0.033 0.000 1.104 71 R CA -0.398 55.690 56.100 -0.021 0.000 0.991 71 R CB 1.552 31.843 30.300 -0.015 0.000 1.140 71 R HN 0.807 nan 8.270 nan 0.000 0.540 72 V N 2.839 122.725 119.914 -0.048 0.000 2.583 72 V HA 0.283 4.395 4.120 -0.012 0.000 0.287 72 V C 0.149 176.197 176.094 -0.077 0.000 1.051 72 V CA -0.140 62.118 62.300 -0.070 0.000 1.010 72 V CB 1.568 33.339 31.823 -0.086 0.000 0.988 72 V HN 0.689 nan 8.190 nan 0.000 0.478 73 S N 2.927 118.571 115.700 -0.094 0.000 2.513 73 S HA 0.687 5.150 4.470 -0.012 0.000 0.299 73 S C -0.512 174.008 174.600 -0.134 0.000 1.087 73 S CA -0.574 57.572 58.200 -0.091 0.000 1.012 73 S CB 1.976 65.138 63.200 -0.064 0.000 1.044 73 S HN 0.471 nan 8.310 nan 0.000 0.485 74 V N 3.858 123.694 119.914 -0.130 0.000 2.483 74 V HA 0.373 4.486 4.120 -0.012 0.000 0.295 74 V C 0.739 176.737 176.094 -0.159 0.000 1.035 74 V CA -0.568 61.632 62.300 -0.166 0.000 0.896 74 V CB 1.489 33.213 31.823 -0.165 0.000 0.986 74 V HN 0.821 nan 8.190 nan 0.000 0.447 75 L N 5.090 126.200 121.223 -0.188 0.000 2.168 75 L HA 0.268 4.601 4.340 -0.012 0.000 0.203 75 L C 0.729 177.344 176.870 -0.426 0.000 1.078 75 L CA 1.672 56.392 54.840 -0.199 0.000 0.780 75 L CB 0.455 42.422 42.059 -0.153 0.000 0.939 75 L HN 0.487 nan 8.230 nan 0.000 0.451 76 V N 1.821 121.409 119.914 -0.543 0.000 2.350 76 V HA 0.359 4.471 4.120 -0.012 0.000 0.276 76 V C -2.187 173.626 176.094 -0.468 0.000 1.028 76 V CA -1.697 60.095 62.300 -0.847 0.000 0.860 76 V CB 0.665 32.085 31.823 -0.672 0.000 0.990 76 V HN 0.119 nan 8.190 nan 0.000 0.453 77 P HA 0.101 nan 4.420 nan 0.000 0.269 77 P C 1.168 178.376 177.300 -0.154 0.000 1.209 77 P CA 0.194 63.173 63.100 -0.202 0.000 0.776 77 P CB 0.786 32.409 31.700 -0.128 0.000 0.876 78 G N 2.369 111.112 108.800 -0.095 0.000 2.501 78 G HA2 -0.230 3.723 3.960 -0.012 0.000 0.220 78 G HA3 -0.230 3.723 3.960 -0.012 0.000 0.220 78 G C 0.720 175.609 174.900 -0.019 0.000 1.114 78 G CA 0.458 45.528 45.100 -0.049 0.000 0.757 78 G HN 0.633 nan 8.290 nan 0.000 0.559 79 N N -0.183 118.499 118.700 -0.032 0.000 2.251 79 N HA 0.080 4.813 4.740 -0.012 0.000 0.217 79 N C 0.021 175.505 175.510 -0.044 0.000 1.124 79 N CA -0.375 52.662 53.050 -0.023 0.000 0.843 79 N CB -0.136 38.342 38.487 -0.016 0.000 1.024 79 N HN 0.258 nan 8.380 nan 0.000 0.501 80 N N 0.170 118.837 118.700 -0.055 0.000 2.404 80 N HA 0.102 4.835 4.740 -0.012 0.000 0.297 80 N C -1.509 173.982 175.510 -0.033 0.000 1.163 80 N CA -0.591 52.432 53.050 -0.044 0.000 0.864 80 N CB 1.377 39.830 38.487 -0.057 0.000 1.247 80 N HN 0.084 nan 8.380 nan 0.000 0.510 81 D N 1.571 121.967 120.400 -0.006 0.000 2.313 81 D HA 0.159 4.792 4.640 -0.012 0.000 0.239 81 D C -1.482 174.953 176.300 0.227 0.000 1.142 81 D CA -2.157 51.883 54.000 0.067 0.000 0.847 81 D CB 1.286 42.090 40.800 0.006 0.000 1.082 81 D HN 0.260 nan 8.370 nan 0.000 0.480 82 P HA -0.204 nan 4.420 nan 0.000 0.217 82 P C 1.357 178.838 177.300 0.301 0.000 1.150 82 P CA 0.934 64.189 63.100 0.258 0.000 0.832 82 P CB 0.090 31.904 31.700 0.191 0.000 0.787 83 H N 1.394 120.573 119.070 0.182 0.000 2.390 83 H HA -0.092 4.457 4.556 -0.013 0.000 0.298 83 H C 0.891 176.324 175.328 0.174 0.000 1.106 83 H CA 2.283 58.406 56.048 0.125 0.000 1.297 83 H CB -0.392 29.470 29.762 0.167 0.000 1.375 83 H HN 0.193 nan 8.280 nan 0.000 0.509 84 T N -2.549 112.264 114.554 0.431 0.000 3.215 84 T HA 0.069 4.412 4.350 -0.012 0.000 0.271 84 T C -0.028 174.839 174.700 0.278 0.000 1.012 84 T CA -0.660 61.639 62.100 0.332 0.000 0.899 84 T CB -0.962 68.070 68.868 0.272 0.000 1.089 84 T HN 0.125 nan 8.240 nan 0.000 0.552 85 Y N 2.072 122.507 120.300 0.224 0.000 2.309 85 Y HA 0.536 5.078 4.550 -0.013 0.000 0.327 85 Y C 0.013 175.970 175.900 0.095 0.000 1.172 85 Y CA -1.126 57.043 58.100 0.115 0.000 1.280 85 Y CB 1.185 39.653 38.460 0.014 0.000 1.234 85 Y HN 0.240 nan 8.280 nan 0.000 0.512 86 E N 8.095 127.745 120.200 -0.918 0.000 2.182 86 E HA 0.400 4.743 4.350 -0.012 0.000 0.258 86 E C -2.778 173.256 176.600 -0.944 0.000 0.879 86 E CA -2.877 53.150 56.400 -0.622 0.000 0.754 86 E CB 1.013 30.519 29.700 -0.323 0.000 1.162 86 E HN 0.304 nan 8.360 nan 0.000 0.419 87 P HA -0.026 nan 4.420 nan 0.000 0.266 87 P C -0.791 176.370 177.300 -0.232 0.000 1.193 87 P CA -0.050 62.849 63.100 -0.335 0.000 0.770 87 P CB 0.537 32.124 31.700 -0.188 0.000 0.836 88 K N 3.593 123.917 120.400 -0.127 0.000 2.098 88 K HA 0.258 4.571 4.320 -0.012 0.000 0.261 88 K C -1.428 175.143 176.600 -0.049 0.000 0.987 88 K CA -2.437 53.798 56.287 -0.087 0.000 0.916 88 K CB -0.132 32.338 32.500 -0.050 0.000 1.039 88 K HN 0.246 nan 8.250 nan 0.000 0.455 89 P HA -0.278 nan 4.420 nan 0.000 0.216 89 P C 1.238 178.529 177.300 -0.014 0.000 1.157 89 P CA 1.617 64.702 63.100 -0.024 0.000 0.880 89 P CB 0.363 32.049 31.700 -0.022 0.000 0.791 90 Q N -0.235 119.557 119.800 -0.013 0.000 2.084 90 Q HA -0.207 4.126 4.340 -0.012 0.000 0.202 90 Q C 2.551 178.549 176.000 -0.002 0.000 0.978 90 Q CA 1.526 57.325 55.803 -0.007 0.000 0.844 90 Q CB -0.253 28.481 28.738 -0.006 0.000 0.898 90 Q HN 0.355 nan 8.270 nan 0.000 0.426 91 Q N -0.105 119.693 119.800 -0.002 0.000 2.084 91 Q HA -0.144 4.189 4.340 -0.012 0.000 0.202 91 Q C 2.210 178.219 176.000 0.016 0.000 0.978 91 Q CA 1.217 57.025 55.803 0.007 0.000 0.844 91 Q CB -0.035 28.709 28.738 0.010 0.000 0.898 91 Q HN 0.422 nan 8.270 nan 0.000 0.426 92 L N -0.008 121.219 121.223 0.007 0.000 2.093 92 L HA -0.145 4.188 4.340 -0.012 0.000 0.208 92 L C 2.459 179.339 176.870 0.015 0.000 1.085 92 L CA 0.885 55.732 54.840 0.013 0.000 0.755 92 L CB -0.543 41.517 42.059 0.002 0.000 0.904 92 L HN 0.191 nan 8.230 nan 0.000 0.435 93 A N 0.054 122.879 122.820 0.009 0.000 1.929 93 A HA -0.040 4.273 4.320 -0.012 0.000 0.216 93 A C 2.511 180.103 177.584 0.013 0.000 1.176 93 A CA 1.359 53.401 52.037 0.008 0.000 0.628 93 A CB -0.536 18.465 19.000 0.003 0.000 0.816 93 A HN 0.363 nan 8.150 nan 0.000 0.444 94 A N -0.239 122.589 122.820 0.014 0.000 2.067 94 A HA 0.045 4.358 4.320 -0.012 0.000 0.219 94 A C 1.939 179.540 177.584 0.027 0.000 1.158 94 A CA 1.126 53.173 52.037 0.016 0.000 0.661 94 A CB -0.567 18.440 19.000 0.012 0.000 0.801 94 A HN 0.469 nan 8.150 nan 0.000 0.452 95 L N 0.773 122.019 121.223 0.040 0.000 2.450 95 L HA -0.152 4.181 4.340 -0.012 0.000 0.224 95 L C 2.729 179.625 176.870 0.044 0.000 1.149 95 L CA 1.080 55.955 54.840 0.059 0.000 0.816 95 L CB -0.399 41.705 42.059 0.074 0.000 0.932 95 L HN 0.616 nan 8.230 nan 0.000 0.449 96 S N -0.901 114.816 115.700 0.029 0.000 2.447 96 S HA -0.129 4.334 4.470 -0.012 0.000 0.233 96 S C 1.606 176.219 174.600 0.022 0.000 1.006 96 S CA 0.788 59.001 58.200 0.022 0.000 0.957 96 S CB -0.104 63.105 63.200 0.015 0.000 0.773 96 S HN 0.447 nan 8.310 nan 0.000 0.507 97 E N 1.546 121.759 120.200 0.022 0.000 2.452 97 E HA 0.361 4.704 4.350 -0.012 0.000 0.197 97 E C 0.730 177.343 176.600 0.022 0.000 1.022 97 E CA 0.428 56.839 56.400 0.018 0.000 0.890 97 E CB -0.101 29.607 29.700 0.012 0.000 0.918 97 E HN 0.649 nan 8.360 nan 0.000 0.496 98 A N 1.702 124.542 122.820 0.034 0.000 2.522 98 A HA 0.004 4.317 4.320 -0.012 0.000 0.256 98 A C 1.071 178.680 177.584 0.041 0.000 1.086 98 A CA 0.091 52.154 52.037 0.043 0.000 0.763 98 A CB 0.176 19.224 19.000 0.080 0.000 1.024 98 A HN 0.043 nan 8.150 nan 0.000 0.502 99 E N 1.346 121.563 120.200 0.028 0.000 2.216 99 E HA 0.273 4.616 4.350 -0.012 0.000 0.192 99 E C 0.599 177.218 176.600 0.030 0.000 0.988 99 E CA 1.099 57.513 56.400 0.022 0.000 0.834 99 E CB 0.124 29.830 29.700 0.011 0.000 0.772 99 E HN 0.910 nan 8.360 nan 0.000 0.479 100 A N -0.749 122.096 122.820 0.043 0.000 2.586 100 A HA 0.499 4.812 4.320 -0.012 0.000 0.290 100 A C -2.137 175.515 177.584 0.114 0.000 1.086 100 A CA -0.634 51.444 52.037 0.068 0.000 0.665 100 A CB 0.730 19.747 19.000 0.028 0.000 1.279 100 A HN 0.171 nan 8.150 nan 0.000 0.423 101 Y N 0.471 120.779 120.300 0.013 0.000 2.354 101 Y HA 0.550 5.093 4.550 -0.012 0.000 0.330 101 Y C -1.111 174.807 175.900 0.030 0.000 1.011 101 Y CA -0.664 57.453 58.100 0.028 0.000 1.099 101 Y CB 2.023 40.511 38.460 0.048 0.000 1.179 101 Y HN 0.545 nan 8.280 nan 0.000 0.442 102 V N 7.934 127.775 119.914 -0.121 0.000 2.334 102 V HA 0.255 4.368 4.120 -0.012 0.000 0.267 102 V C -0.019 176.139 176.094 0.108 0.000 1.040 102 V CA -0.531 61.776 62.300 0.013 0.000 0.866 102 V CB 0.352 32.142 31.823 -0.055 0.000 1.019 102 V HN 0.625 nan 8.190 nan 0.000 0.468 103 L N 4.596 125.992 121.223 0.288 0.000 2.395 103 L HA 0.349 4.682 4.340 -0.012 0.000 0.269 103 L C 1.291 178.246 176.870 0.142 0.000 1.133 103 L CA -0.337 54.693 54.840 0.316 0.000 0.812 103 L CB 0.639 42.843 42.059 0.242 0.000 1.125 103 L HN 0.412 nan 8.230 nan 0.000 0.452 104 I N 1.054 121.684 120.570 0.100 0.000 2.353 104 I HA 0.045 4.208 4.170 -0.012 0.000 0.248 104 I C 1.260 177.396 176.117 0.032 0.000 1.119 104 I CA 1.423 62.699 61.300 -0.040 0.000 1.417 104 I CB -0.450 37.305 38.000 -0.409 0.000 1.078 104 I HN 0.914 nan 8.210 nan 0.000 0.421 105 G N -0.428 108.423 108.800 0.086 0.000 2.660 105 G HA2 -0.190 3.763 3.960 -0.012 0.000 0.247 105 G HA3 -0.190 3.763 3.960 -0.012 0.000 0.247 105 G C 0.179 175.127 174.900 0.081 0.000 1.328 105 G CA -0.510 44.632 45.100 0.068 0.000 0.884 105 G HN 0.293 nan 8.290 nan 0.000 0.531 106 L N -0.727 120.528 121.223 0.053 0.000 3.678 106 L HA -0.152 4.181 4.340 -0.012 0.000 0.425 106 L C 1.939 178.848 176.870 0.065 0.000 1.240 106 L CA 1.345 56.220 54.840 0.058 0.000 0.876 106 L CB -1.717 40.382 42.059 0.068 0.000 1.766 106 L HN 2.991 nan 8.230 nan 0.000 0.917 107 G N -0.975 107.843 108.800 0.030 0.000 2.225 107 G HA2 -0.378 3.575 3.960 -0.012 0.000 0.267 107 G HA3 -0.378 3.575 3.960 -0.012 0.000 0.267 107 G C 0.371 175.241 174.900 -0.049 0.000 1.024 107 G CA 0.536 45.619 45.100 -0.028 0.000 0.784 107 G HN 0.576 nan 8.290 nan 0.000 0.507 108 F N 0.460 120.319 119.950 -0.152 0.000 2.234 108 F HA 0.223 4.742 4.527 -0.014 0.000 0.296 108 F C 2.150 177.661 175.800 -0.481 0.000 1.089 108 F CA 1.857 59.739 58.000 -0.197 0.000 1.343 108 F CB 0.274 39.242 39.000 -0.053 0.000 1.040 108 F HN 0.225 nan 8.300 nan 0.000 0.498 109 E N -0.215 119.795 120.200 -0.317 0.000 2.489 109 E HA -0.090 4.253 4.350 -0.012 0.000 0.193 109 E C 1.729 177.870 176.600 -0.765 0.000 1.057 109 E CA 0.186 56.138 56.400 -0.747 0.000 0.866 109 E CB -0.199 29.404 29.700 -0.161 0.000 0.916 109 E HN 0.327 nan 8.360 nan 0.000 0.500 110 Q N 1.262 120.753 119.800 -0.515 0.000 2.165 110 Q HA -0.208 4.125 4.340 -0.012 0.000 0.215 110 Q C -0.852 174.890 176.000 -0.429 0.000 1.010 110 Q CA 2.400 57.976 55.803 -0.379 0.000 0.896 110 Q CB -1.303 27.257 28.738 -0.297 0.000 0.956 110 Q HN 0.244 nan 8.270 nan 0.000 0.413 111 P HA -0.091 nan 4.420 nan 0.000 0.221 111 P C 0.224 177.351 177.300 -0.289 0.000 1.150 111 P CA 1.375 64.188 63.100 -0.478 0.000 0.800 111 P CB -0.180 31.217 31.700 -0.505 0.000 0.787 112 W N -2.528 118.730 121.300 -0.071 0.000 2.868 112 W HA 0.383 5.037 4.660 -0.010 0.000 0.320 112 W C 1.547 178.009 176.519 -0.095 0.000 1.076 112 W CA -0.433 56.872 57.345 -0.066 0.000 1.576 112 W CB -1.308 28.133 29.460 -0.032 0.000 1.030 112 W HN -0.109 nan 8.180 nan 0.000 0.558 113 L N 1.230 122.418 121.223 -0.059 0.000 2.030 113 L HA -0.317 4.016 4.340 -0.012 0.000 0.222 113 L C 2.597 179.437 176.870 -0.049 0.000 1.082 113 L CA 1.971 56.761 54.840 -0.083 0.000 0.785 113 L CB -0.176 41.812 42.059 -0.118 0.000 0.895 113 L HN -0.142 nan 8.230 nan 0.000 0.439 114 E N -0.055 120.126 120.200 -0.032 0.000 2.110 114 E HA -0.208 4.135 4.350 -0.012 0.000 0.193 114 E C 2.095 178.693 176.600 -0.004 0.000 0.988 114 E CA 1.114 57.502 56.400 -0.020 0.000 0.804 114 E CB -0.105 29.585 29.700 -0.018 0.000 0.745 114 E HN 0.547 nan 8.360 nan 0.000 0.458 115 K N 0.330 120.744 120.400 0.023 0.000 2.148 115 K HA -0.047 4.266 4.320 -0.012 0.000 0.204 115 K C 2.337 178.944 176.600 0.013 0.000 1.050 115 K CA 0.592 56.897 56.287 0.030 0.000 0.942 115 K CB -0.081 32.457 32.500 0.063 0.000 0.724 115 K HN 0.133 nan 8.250 nan 0.000 0.446 116 L N 1.209 122.428 121.223 -0.007 0.000 1.988 116 L HA -0.174 4.159 4.340 -0.012 0.000 0.207 116 L C 2.304 179.149 176.870 -0.041 0.000 1.071 116 L CA 1.377 56.182 54.840 -0.058 0.000 0.744 116 L CB -0.469 41.472 42.059 -0.197 0.000 0.893 116 L HN 0.105 nan 8.230 nan 0.000 0.433 117 K N 0.206 120.580 120.400 -0.043 0.000 2.211 117 K HA -0.152 4.161 4.320 -0.012 0.000 0.204 117 K C 2.031 178.624 176.600 -0.012 0.000 1.047 117 K CA 1.374 57.645 56.287 -0.026 0.000 0.935 117 K CB -0.197 32.287 32.500 -0.027 0.000 0.728 117 K HN 0.322 nan 8.250 nan 0.000 0.452 118 A N 1.083 123.898 122.820 -0.008 0.000 2.021 118 A HA 0.108 4.421 4.320 -0.012 0.000 0.216 118 A C 2.253 179.838 177.584 0.002 0.000 1.163 118 A CA 1.154 53.190 52.037 -0.003 0.000 0.676 118 A CB -0.186 18.814 19.000 -0.001 0.000 0.818 118 A HN 0.274 nan 8.150 nan 0.000 0.453 119 A N -0.971 121.851 122.820 0.004 0.000 2.016 119 A HA 0.109 4.422 4.320 -0.012 0.000 0.217 119 A C 0.854 178.447 177.584 0.014 0.000 1.162 119 A CA 1.187 53.230 52.037 0.010 0.000 0.662 119 A CB -0.070 18.940 19.000 0.017 0.000 0.812 119 A HN 0.424 nan 8.150 nan 0.000 0.450 120 N N -2.081 116.626 118.700 0.012 0.000 3.049 120 N HA 0.319 5.052 4.740 -0.012 0.000 0.241 120 N C 0.038 175.555 175.510 0.012 0.000 1.323 120 N CA 0.448 53.508 53.050 0.017 0.000 0.824 120 N CB 0.863 39.367 38.487 0.030 0.000 1.557 120 N HN 0.036 nan 8.380 nan 0.000 0.612 121 A N 2.520 125.344 122.820 0.007 0.000 2.014 121 A HA -0.021 4.292 4.320 -0.012 0.000 0.218 121 A C 1.249 178.838 177.584 0.008 0.000 1.163 121 A CA 0.856 52.896 52.037 0.004 0.000 0.652 121 A CB -0.069 18.932 19.000 0.002 0.000 0.808 121 A HN 0.658 nan 8.150 nan 0.000 0.449 122 N N -0.502 118.205 118.700 0.011 0.000 2.461 122 N HA 0.051 4.784 4.740 -0.012 0.000 0.188 122 N C 0.375 175.896 175.510 0.019 0.000 1.134 122 N CA 0.149 53.206 53.050 0.012 0.000 0.878 122 N CB -0.103 38.391 38.487 0.011 0.000 0.972 122 N HN 0.615 nan 8.380 nan 0.000 0.456 123 M N 1.508 121.123 119.600 0.026 0.000 2.146 123 M HA 0.097 4.570 4.480 -0.012 0.000 0.352 123 M C -0.028 176.300 176.300 0.046 0.000 1.343 123 M CA -0.583 54.743 55.300 0.043 0.000 1.115 123 M CB 0.736 33.373 32.600 0.061 0.000 1.657 123 M HN -0.294 nan 8.290 nan 0.000 0.471 124 K N 5.729 126.156 120.400 0.046 0.000 2.412 124 K HA 0.249 4.561 4.320 -0.012 0.000 0.284 124 K C -1.511 175.132 176.600 0.072 0.000 1.046 124 K CA 0.241 56.553 56.287 0.042 0.000 0.999 124 K CB 0.056 32.569 32.500 0.023 0.000 0.941 124 K HN 0.757 nan 8.250 nan 0.000 0.474 125 L N 6.927 128.187 121.223 0.061 0.000 2.257 125 L HA 0.399 4.732 4.340 -0.012 0.000 0.290 125 L C -0.131 176.783 176.870 0.073 0.000 1.044 125 L CA -0.635 54.257 54.840 0.087 0.000 0.810 125 L CB 0.727 42.815 42.059 0.047 0.000 1.193 125 L HN 0.573 nan 8.230 nan 0.000 0.425 126 I N 2.825 123.455 120.570 0.100 0.000 2.347 126 I HA 0.118 4.281 4.170 -0.012 0.000 0.283 126 I C 0.018 176.178 176.117 0.072 0.000 1.058 126 I CA -0.376 60.962 61.300 0.063 0.000 1.202 126 I CB 1.095 39.119 38.000 0.041 0.000 1.386 126 I HN 0.491 nan 8.210 nan 0.000 0.475 127 D N 4.880 125.311 120.400 0.050 0.000 2.383 127 D HA 0.002 4.635 4.640 -0.012 0.000 0.245 127 D C 1.280 177.597 176.300 0.027 0.000 1.263 127 D CA 0.053 54.080 54.000 0.045 0.000 0.936 127 D CB 0.929 41.747 40.800 0.029 0.000 1.053 127 D HN 0.559 nan 8.370 nan 0.000 0.507 128 S N 2.134 117.853 115.700 0.031 0.000 2.660 128 S HA 0.066 4.529 4.470 -0.012 0.000 0.223 128 S C 1.335 175.930 174.600 -0.009 0.000 0.963 128 S CA 0.201 58.406 58.200 0.008 0.000 0.932 128 S CB 0.268 63.479 63.200 0.018 0.000 0.775 128 S HN 0.370 nan 8.310 nan 0.000 0.531 129 A N 0.938 123.758 122.820 -0.001 0.000 2.390 129 A HA 0.266 4.579 4.320 -0.012 0.000 0.232 129 A C 0.915 178.490 177.584 -0.016 0.000 1.233 129 A CA -0.447 51.580 52.037 -0.018 0.000 0.907 129 A CB -0.250 18.744 19.000 -0.009 0.000 0.967 129 A HN 0.773 nan 8.150 nan 0.000 0.512 130 Q N -0.937 118.858 119.800 -0.009 0.000 2.361 130 Q HA 0.396 4.729 4.340 -0.012 0.000 0.276 130 Q C 0.861 176.853 176.000 -0.014 0.000 1.022 130 Q CA 0.409 56.207 55.803 -0.007 0.000 0.898 130 Q CB 0.245 28.981 28.738 -0.004 0.000 1.246 130 Q HN 0.975 nan 8.270 nan 0.000 0.410 131 G N 2.477 111.272 108.800 -0.009 0.000 2.179 131 G HA2 -0.262 3.691 3.960 -0.012 0.000 0.260 131 G HA3 -0.262 3.691 3.960 -0.012 0.000 0.260 131 G C 0.010 174.903 174.900 -0.011 0.000 0.977 131 G CA 0.210 45.303 45.100 -0.010 0.000 0.641 131 G HN 0.647 nan 8.290 nan 0.000 0.533 132 I N 1.586 122.149 120.570 -0.012 0.000 2.412 132 I HA 0.356 4.519 4.170 -0.012 0.000 0.296 132 I C 0.350 176.476 176.117 0.014 0.000 0.987 132 I CA -0.757 60.538 61.300 -0.009 0.000 1.180 132 I CB 1.845 39.824 38.000 -0.036 0.000 1.340 132 I HN -0.038 nan 8.210 nan 0.000 0.455 133 T N 6.796 121.368 114.554 0.031 0.000 2.737 133 T HA 0.256 4.599 4.350 -0.012 0.000 0.296 133 T C -2.014 172.749 174.700 0.106 0.000 0.922 133 T CA -0.830 61.300 62.100 0.051 0.000 1.079 133 T CB 0.291 69.184 68.868 0.041 0.000 0.892 133 T HN 0.353 nan 8.240 nan 0.000 0.514 134 P HA 0.431 nan 4.420 nan 0.000 0.286 134 P C -0.668 176.738 177.300 0.177 0.000 1.293 134 P CA -0.694 62.533 63.100 0.212 0.000 0.770 134 P CB 0.615 32.404 31.700 0.149 0.000 1.206 135 L N -0.305 121.018 121.223 0.167 0.000 2.386 135 L HA 0.345 4.678 4.340 -0.012 0.000 0.271 135 L C 0.326 177.192 176.870 -0.007 0.000 0.993 135 L CA -0.895 53.922 54.840 -0.039 0.000 0.819 135 L CB 1.753 43.597 42.059 -0.358 0.000 1.294 135 L HN 0.393 nan 8.230 nan 0.000 0.414 136 E N 2.353 122.540 120.200 -0.021 0.000 2.404 136 E HA 0.181 4.524 4.350 -0.012 0.000 0.261 136 E C -0.276 176.313 176.600 -0.018 0.000 1.074 136 E CA -0.605 55.791 56.400 -0.005 0.000 0.917 136 E CB 0.589 30.282 29.700 -0.013 0.000 0.965 136 E HN 0.309 nan 8.360 nan 0.000 0.433 137 M N 1.873 121.477 119.600 0.006 0.000 2.219 137 M HA 0.002 4.475 4.480 -0.012 0.000 0.307 137 M C -1.495 174.788 176.300 -0.028 0.000 1.116 137 M CA -1.609 53.693 55.300 0.004 0.000 1.181 137 M CB -0.673 31.940 32.600 0.021 0.000 1.410 137 M HN 0.291 nan 8.290 nan 0.000 0.454 138 P HA -0.182 nan 4.420 nan 0.000 0.218 138 P C 1.087 178.359 177.300 -0.046 0.000 1.165 138 P CA 2.201 65.267 63.100 -0.057 0.000 0.922 138 P CB 0.097 31.754 31.700 -0.071 0.000 0.794 139 G N -0.860 107.916 108.800 -0.040 0.000 2.688 139 G HA2 -0.023 3.930 3.960 -0.012 0.000 0.214 139 G HA3 -0.023 3.930 3.960 -0.012 0.000 0.214 139 G C 0.306 175.192 174.900 -0.023 0.000 1.211 139 G CA -0.167 44.913 45.100 -0.033 0.000 0.853 139 G HN 0.236 nan 8.290 nan 0.000 0.591 140 R N 0.772 121.262 120.500 -0.018 0.000 2.539 140 R HA 0.457 4.790 4.340 -0.012 0.000 0.275 140 R C -0.297 175.999 176.300 -0.007 0.000 1.077 140 R CA -0.465 55.628 56.100 -0.011 0.000 1.097 140 R CB 0.917 31.213 30.300 -0.006 0.000 1.018 140 R HN 0.254 nan 8.270 nan 0.000 0.483 175 V N 3.116 123.039 119.914 0.015 0.000 2.435 175 V HA 0.859 4.972 4.120 -0.012 0.000 0.290 175 V C 0.473 176.591 176.094 0.040 0.000 1.030 175 V CA -0.386 61.929 62.300 0.025 0.000 0.881 175 V CB 1.425 33.264 31.823 0.027 0.000 0.983 175 V HN 0.392 nan 8.190 nan 0.000 0.445 176 A N 3.192 126.044 122.820 0.053 0.000 2.340 176 A HA 0.408 4.721 4.320 -0.012 0.000 0.268 176 A C 0.021 177.679 177.584 0.124 0.000 1.100 176 A CA -0.341 51.745 52.037 0.083 0.000 0.803 176 A CB 0.331 19.381 19.000 0.084 0.000 1.043 176 A HN 0.812 nan 8.150 nan 0.000 0.488 177 D N 1.938 122.447 120.400 0.181 0.000 2.325 177 D HA 0.293 4.926 4.640 -0.012 0.000 0.251 177 D C -1.864 174.634 176.300 0.331 0.000 1.196 177 D CA -1.573 52.593 54.000 0.276 0.000 0.866 177 D CB 1.336 42.286 40.800 0.251 0.000 1.101 177 D HN 0.134 nan 8.370 nan 0.000 0.476 178 P HA 0.027 nan 4.420 nan 0.000 0.241 178 P C -0.275 176.908 177.300 -0.195 0.000 1.191 178 P CA 0.445 63.567 63.100 0.037 0.000 0.771 178 P CB 0.047 31.857 31.700 0.183 0.000 0.929 179 H N 0.304 119.273 119.070 -0.169 0.000 3.319 179 H HA 0.113 4.661 4.556 -0.013 0.000 0.213 179 H C 1.538 176.406 175.328 -0.766 0.000 1.782 179 H CA -0.027 55.505 56.048 -0.861 0.000 1.339 179 H CB -1.222 28.162 29.762 -0.629 0.000 1.651 179 H HN 0.277 nan 8.280 nan 0.000 0.622 180 I N -2.815 117.344 120.570 -0.684 0.000 3.427 180 I HA 0.033 4.196 4.170 -0.012 0.000 0.288 180 I C 1.420 177.400 176.117 -0.228 0.000 1.249 180 I CA -0.204 60.664 61.300 -0.720 0.000 1.421 180 I CB -0.183 37.442 38.000 -0.626 0.000 1.086 180 I HN 0.345 nan 8.210 nan 0.000 0.448 181 W N 1.747 123.036 121.300 -0.018 0.000 2.825 181 W HA 0.209 4.863 4.660 -0.010 0.000 0.243 181 W C 0.881 177.680 176.519 0.468 0.000 1.293 181 W CA 0.168 57.625 57.345 0.187 0.000 1.403 181 W CB -0.864 28.693 29.460 0.162 0.000 1.134 181 W HN 0.020 nan 8.180 nan 0.000 0.666 182 L N 1.675 122.828 121.223 -0.118 0.000 2.685 182 L HA 0.212 4.545 4.340 -0.012 0.000 0.233 182 L C 0.838 177.976 176.870 0.446 0.000 1.173 182 L CA -0.018 54.949 54.840 0.212 0.000 0.961 182 L CB -0.297 41.605 42.059 -0.261 0.000 1.217 182 L HN 0.009 nan 8.230 nan 0.000 0.478 183 S N -0.337 115.593 115.700 0.384 0.000 2.640 183 S HA 0.384 4.847 4.470 -0.012 0.000 0.320 183 S C -1.878 172.940 174.600 0.363 0.000 1.097 183 S CA -1.467 56.925 58.200 0.320 0.000 1.092 183 S CB 1.510 64.801 63.200 0.152 0.000 0.988 183 S HN -0.136 nan 8.310 nan 0.000 0.470 184 P HA -0.117 nan 4.420 nan 0.000 0.216 184 P C 1.406 178.809 177.300 0.173 0.000 1.157 184 P CA 1.590 64.942 63.100 0.421 0.000 0.880 184 P CB -0.003 31.881 31.700 0.308 0.000 0.791 185 T N -0.636 113.967 114.554 0.082 0.000 2.708 185 T HA -0.121 4.222 4.350 -0.012 0.000 0.266 185 T C 1.636 176.317 174.700 -0.032 0.000 1.037 185 T CA 1.128 63.228 62.100 -0.000 0.000 1.146 185 T CB -0.823 68.025 68.868 -0.034 0.000 0.865 185 T HN -0.051 nan 8.240 nan 0.000 0.435 186 L N 0.787 121.998 121.223 -0.020 0.000 2.156 186 L HA 0.051 4.384 4.340 -0.012 0.000 0.208 186 L C 2.508 179.312 176.870 -0.111 0.000 1.095 186 L CA 0.968 55.770 54.840 -0.064 0.000 0.770 186 L CB -0.845 41.161 42.059 -0.088 0.000 0.914 186 L HN 0.113 nan 8.230 nan 0.000 0.439 187 V N -0.497 119.355 119.914 -0.102 0.000 2.688 187 V HA -0.307 3.805 4.120 -0.012 0.000 0.256 187 V C 2.392 178.260 176.094 -0.377 0.000 1.084 187 V CA 1.377 63.494 62.300 -0.306 0.000 1.103 187 V CB -0.679 30.922 31.823 -0.370 0.000 0.688 187 V HN 0.481 nan 8.190 nan 0.000 0.480 188 K N -0.506 119.736 120.400 -0.263 0.000 2.097 188 K HA -0.154 4.159 4.320 -0.012 0.000 0.206 188 K C 2.444 178.929 176.600 -0.193 0.000 1.049 188 K CA 0.925 57.053 56.287 -0.265 0.000 0.933 188 K CB -0.196 32.200 32.500 -0.173 0.000 0.717 188 K HN 0.178 nan 8.250 nan 0.000 0.442 189 R N 1.612 122.023 120.500 -0.149 0.000 2.090 189 R HA -0.046 4.287 4.340 -0.012 0.000 0.228 189 R C 1.996 178.228 176.300 -0.114 0.000 1.110 189 R CA 1.410 57.446 56.100 -0.108 0.000 0.973 189 R CB -0.139 30.111 30.300 -0.083 0.000 0.869 189 R HN 0.318 nan 8.270 nan 0.000 0.440 190 Q N -0.692 119.015 119.800 -0.156 0.000 2.167 190 Q HA -0.011 4.322 4.340 -0.012 0.000 0.202 190 Q C 1.982 177.899 176.000 -0.137 0.000 0.970 190 Q CA 1.697 57.414 55.803 -0.144 0.000 0.855 190 Q CB -0.077 28.549 28.738 -0.187 0.000 0.911 190 Q HN 0.309 nan 8.270 nan 0.000 0.438 191 A N 0.255 122.964 122.820 -0.185 0.000 1.897 191 A HA -0.129 4.184 4.320 -0.012 0.000 0.215 191 A C 2.209 179.776 177.584 -0.030 0.000 1.181 191 A CA 1.573 53.563 52.037 -0.078 0.000 0.620 191 A CB -0.770 18.201 19.000 -0.048 0.000 0.821 191 A HN 0.284 nan 8.150 nan 0.000 0.443 192 T N 0.228 114.746 114.554 -0.060 0.000 2.684 192 T HA -0.155 4.188 4.350 -0.012 0.000 0.267 192 T C 2.017 176.701 174.700 -0.026 0.000 1.036 192 T CA 2.123 64.203 62.100 -0.034 0.000 1.148 192 T CB -0.645 68.195 68.868 -0.047 0.000 0.863 192 T HN 0.564 nan 8.240 nan 0.000 0.436 193 T N 2.161 116.693 114.554 -0.037 0.000 2.684 193 T HA -0.008 4.335 4.350 -0.012 0.000 0.267 193 T C 2.002 176.683 174.700 -0.030 0.000 1.036 193 T CA 1.070 63.151 62.100 -0.031 0.000 1.148 193 T CB -0.466 68.384 68.868 -0.030 0.000 0.863 193 T HN 0.339 nan 8.240 nan 0.000 0.436 194 I N 1.417 121.973 120.570 -0.024 0.000 2.179 194 I HA -0.195 3.968 4.170 -0.012 0.000 0.242 194 I C 2.965 179.055 176.117 -0.045 0.000 1.088 194 I CA 1.161 62.448 61.300 -0.022 0.000 1.357 194 I CB -0.572 37.434 38.000 0.010 0.000 1.051 194 I HN 0.197 nan 8.210 nan 0.000 0.409 195 A N 0.933 123.746 122.820 -0.011 0.000 1.865 195 A HA -0.295 4.018 4.320 -0.012 0.000 0.217 195 A C 2.410 179.951 177.584 -0.072 0.000 1.191 195 A CA 2.210 54.248 52.037 0.001 0.000 0.623 195 A CB -0.653 18.385 19.000 0.063 0.000 0.826 195 A HN 0.386 nan 8.150 nan 0.000 0.444 196 K N -0.671 119.700 120.400 -0.048 0.000 2.009 196 K HA -0.218 4.095 4.320 -0.012 0.000 0.210 196 K C 1.849 178.392 176.600 -0.095 0.000 1.049 196 K CA 1.773 58.027 56.287 -0.055 0.000 0.929 196 K CB -0.160 32.319 32.500 -0.034 0.000 0.714 196 K HN 0.397 nan 8.250 nan 0.000 0.440 197 E N 0.831 120.972 120.200 -0.097 0.000 2.106 197 E HA -0.147 4.196 4.350 -0.012 0.000 0.192 197 E C 2.160 178.652 176.600 -0.180 0.000 0.984 197 E CA 0.834 57.172 56.400 -0.104 0.000 0.806 197 E CB -0.200 29.460 29.700 -0.067 0.000 0.750 197 E HN 0.381 nan 8.360 nan 0.000 0.458 198 L N 0.502 121.553 121.223 -0.285 0.000 2.131 198 L HA -0.128 4.205 4.340 -0.012 0.000 0.210 198 L C 2.386 178.833 176.870 -0.705 0.000 1.092 198 L CA 1.052 55.581 54.840 -0.517 0.000 0.759 198 L CB -0.353 41.276 42.059 -0.715 0.000 0.903 198 L HN 0.058 nan 8.230 nan 0.000 0.435 199 A N -0.415 122.083 122.820 -0.536 0.000 1.968 199 A HA -0.160 4.153 4.320 -0.012 0.000 0.217 199 A C 2.143 179.648 177.584 -0.130 0.000 1.169 199 A CA 1.159 53.022 52.037 -0.291 0.000 0.638 199 A CB -0.265 18.678 19.000 -0.094 0.000 0.812 199 A HN 0.421 nan 8.150 nan 0.000 0.446 200 E N -0.201 119.929 120.200 -0.118 0.000 2.150 200 E HA -0.076 4.267 4.350 -0.012 0.000 0.193 200 E C 1.747 178.314 176.600 -0.056 0.000 0.985 200 E CA 0.844 57.206 56.400 -0.063 0.000 0.814 200 E CB -0.192 29.477 29.700 -0.052 0.000 0.752 200 E HN 0.607 nan 8.360 nan 0.000 0.466 201 L N 0.239 121.410 121.223 -0.086 0.000 2.240 201 L HA -0.034 4.298 4.340 -0.012 0.000 0.211 201 L C 0.711 177.561 176.870 -0.033 0.000 1.106 201 L CA 0.563 55.368 54.840 -0.058 0.000 0.793 201 L CB 0.350 42.365 42.059 -0.072 0.000 0.927 201 L HN -0.008 nan 8.230 nan 0.000 0.446 202 D N -1.501 118.873 120.400 -0.043 0.000 2.552 202 D HA 0.180 4.813 4.640 -0.012 0.000 0.285 202 D C -1.905 174.452 176.300 0.096 0.000 1.206 202 D CA -1.670 52.360 54.000 0.049 0.000 0.826 202 D CB 0.994 41.872 40.800 0.130 0.000 1.179 202 D HN -0.179 nan 8.370 nan 0.000 0.508 203 P HA -0.100 nan 4.420 nan 0.000 0.215 203 P C 0.886 178.236 177.300 0.082 0.000 1.153 203 P CA 0.809 63.945 63.100 0.061 0.000 0.853 203 P CB 0.378 32.097 31.700 0.032 0.000 0.788 204 D N -0.885 119.558 120.400 0.072 0.000 2.158 204 D HA -0.143 4.490 4.640 -0.012 0.000 0.197 204 D C 1.020 177.357 176.300 0.062 0.000 0.995 204 D CA 1.118 55.152 54.000 0.056 0.000 0.846 204 D CB -0.741 40.084 40.800 0.042 0.000 0.941 204 D HN 0.238 nan 8.370 nan 0.000 0.456 205 N N 0.310 119.077 118.700 0.112 0.000 2.276 205 N HA 0.025 4.758 4.740 -0.012 0.000 0.212 205 N C 1.399 176.987 175.510 0.129 0.000 1.127 205 N CA -0.120 52.961 53.050 0.051 0.000 0.834 205 N CB 0.530 38.984 38.487 -0.054 0.000 1.014 205 N HN 0.213 nan 8.380 nan 0.000 0.491 206 R N 1.713 122.333 120.500 0.200 0.000 2.133 206 R HA -0.175 4.158 4.340 -0.012 0.000 0.247 206 R C 1.325 177.708 176.300 0.137 0.000 1.151 206 R CA 2.008 58.239 56.100 0.219 0.000 0.971 206 R CB 0.053 30.422 30.300 0.115 0.000 0.866 206 R HN 0.295 nan 8.270 nan 0.000 0.447 207 D N -0.302 120.131 120.400 0.054 0.000 2.117 207 D HA -0.217 4.416 4.640 -0.012 0.000 0.198 207 D C 1.538 177.827 176.300 -0.019 0.000 0.982 207 D CA 1.228 55.239 54.000 0.017 0.000 0.828 207 D CB -0.507 40.292 40.800 -0.000 0.000 0.967 207 D HN 0.421 nan 8.370 nan 0.000 0.464 208 Q N -0.234 119.506 119.800 -0.099 0.000 2.046 208 Q HA -0.152 4.181 4.340 -0.012 0.000 0.200 208 Q C 2.428 178.316 176.000 -0.188 0.000 0.975 208 Q CA 1.241 56.925 55.803 -0.197 0.000 0.836 208 Q CB -0.447 28.077 28.738 -0.356 0.000 0.896 208 Q HN 0.471 nan 8.270 nan 0.000 0.428 209 Y N 1.496 121.795 120.300 -0.000 0.000 2.097 209 Y HA -0.213 4.330 4.550 -0.012 0.000 0.282 209 Y C 2.384 178.291 175.900 0.011 0.000 1.152 209 Y CA 1.240 59.342 58.100 0.003 0.000 1.136 209 Y CB -0.158 38.302 38.460 0.001 0.000 0.975 209 Y HN 0.159 nan 8.280 nan 0.000 0.498 210 E N 0.046 120.337 120.200 0.151 0.000 2.085 210 E HA -0.238 4.105 4.350 -0.012 0.000 0.194 210 E C 2.398 179.033 176.600 0.059 0.000 0.994 210 E CA 0.958 57.413 56.400 0.091 0.000 0.801 210 E CB -0.306 29.434 29.700 0.068 0.000 0.743 210 E HN 0.510 nan 8.360 nan 0.000 0.453 211 A N 2.091 124.932 122.820 0.034 0.000 1.841 211 A HA -0.196 4.117 4.320 -0.012 0.000 0.214 211 A C 1.913 179.517 177.584 0.034 0.000 1.195 211 A CA 1.386 53.436 52.037 0.021 0.000 0.611 211 A CB -0.540 18.458 19.000 -0.004 0.000 0.835 211 A HN 0.125 nan 8.150 nan 0.000 0.443 212 N N 0.404 119.117 118.700 0.021 0.000 2.091 212 N HA -0.167 4.566 4.740 -0.012 0.000 0.193 212 N C 1.683 177.256 175.510 0.105 0.000 1.021 212 N CA 1.388 54.459 53.050 0.036 0.000 0.862 212 N CB -0.612 37.874 38.487 -0.002 0.000 1.018 212 N HN 0.426 nan 8.380 nan 0.000 0.429 213 L N 1.080 122.373 121.223 0.118 0.000 2.012 213 L HA -0.134 4.199 4.340 -0.012 0.000 0.210 213 L C 2.037 178.974 176.870 0.112 0.000 1.073 213 L CA 1.899 56.825 54.840 0.142 0.000 0.748 213 L CB -1.136 40.986 42.059 0.105 0.000 0.891 213 L HN 0.126 nan 8.230 nan 0.000 0.431 214 A N -0.246 122.618 122.820 0.074 0.000 1.908 214 A HA -0.172 4.141 4.320 -0.012 0.000 0.218 214 A C 2.466 180.092 177.584 0.069 0.000 1.181 214 A CA 2.001 54.069 52.037 0.052 0.000 0.627 214 A CB -0.794 18.229 19.000 0.039 0.000 0.818 214 A HN 0.604 nan 8.150 nan 0.000 0.445 215 A N -1.157 121.719 122.820 0.094 0.000 1.855 215 A HA -0.061 4.252 4.320 -0.012 0.000 0.215 215 A C 2.169 179.868 177.584 0.192 0.000 1.191 215 A CA 1.423 53.527 52.037 0.112 0.000 0.613 215 A CB -0.840 18.213 19.000 0.090 0.000 0.829 215 A HN 0.678 nan 8.150 nan 0.000 0.442 216 F N 0.479 120.447 119.950 0.030 0.000 2.095 216 F HA -0.217 4.303 4.527 -0.012 0.000 0.298 216 F C 2.016 177.855 175.800 0.065 0.000 1.104 216 F CA 1.375 59.405 58.000 0.050 0.000 1.232 216 F CB -0.107 38.904 39.000 0.019 0.000 0.987 216 F HN 0.153 nan 8.300 nan 0.000 0.475 217 L N 0.229 121.427 121.223 -0.041 0.000 2.081 217 L HA -0.294 4.039 4.340 -0.012 0.000 0.212 217 L C 2.816 179.653 176.870 -0.054 0.000 1.080 217 L CA 1.250 56.003 54.840 -0.146 0.000 0.754 217 L CB -0.979 41.034 42.059 -0.076 0.000 0.893 217 L HN 0.283 nan 8.230 nan 0.000 0.433 218 A N -0.345 122.489 122.820 0.024 0.000 1.897 218 A HA -0.191 4.122 4.320 -0.012 0.000 0.215 218 A C 2.119 179.747 177.584 0.074 0.000 1.181 218 A CA 1.398 53.461 52.037 0.044 0.000 0.620 218 A CB -0.356 18.677 19.000 0.056 0.000 0.821 218 A HN 0.430 nan 8.150 nan 0.000 0.443 219 E N -0.123 120.157 120.200 0.133 0.000 2.153 219 E HA -0.133 4.210 4.350 -0.012 0.000 0.194 219 E C 1.869 178.582 176.600 0.189 0.000 0.988 219 E CA 0.995 57.515 56.400 0.201 0.000 0.811 219 E CB -0.265 29.643 29.700 0.347 0.000 0.746 219 E HN 0.615 nan 8.360 nan 0.000 0.466 220 L N 0.893 122.176 121.223 0.100 0.000 2.046 220 L HA -0.174 4.159 4.340 -0.012 0.000 0.208 220 L C 2.592 179.509 176.870 0.078 0.000 1.077 220 L CA 0.892 55.778 54.840 0.076 0.000 0.747 220 L CB -0.197 41.767 42.059 -0.157 0.000 0.896 220 L HN 0.080 nan 8.230 nan 0.000 0.432 221 E N 0.190 120.414 120.200 0.040 0.000 2.150 221 E HA -0.206 4.137 4.350 -0.012 0.000 0.193 221 E C 2.269 178.901 176.600 0.053 0.000 0.985 221 E CA 1.002 57.426 56.400 0.040 0.000 0.814 221 E CB 0.077 29.790 29.700 0.022 0.000 0.752 221 E HN 0.275 nan 8.360 nan 0.000 0.466 222 R N -0.001 120.537 120.500 0.064 0.000 2.066 222 R HA -0.112 4.221 4.340 -0.012 0.000 0.232 222 R C 2.441 178.774 176.300 0.055 0.000 1.131 222 R CA 1.033 57.168 56.100 0.059 0.000 0.955 222 R CB -0.423 29.921 30.300 0.073 0.000 0.851 222 R HN 0.120 nan 8.270 nan 0.000 0.432 223 L N 1.070 122.342 121.223 0.082 0.000 2.083 223 L HA -0.134 4.199 4.340 -0.012 0.000 0.209 223 L C 1.739 178.627 176.870 0.030 0.000 1.083 223 L CA 1.986 56.861 54.840 0.058 0.000 0.752 223 L CB -0.767 41.352 42.059 0.099 0.000 0.899 223 L HN 0.215 nan 8.230 nan 0.000 0.433 224 N N -1.179 117.569 118.700 0.080 0.000 2.188 224 N HA -0.206 4.527 4.740 -0.012 0.000 0.184 224 N C 1.775 177.328 175.510 0.071 0.000 1.018 224 N CA 1.416 54.542 53.050 0.126 0.000 0.858 224 N CB -0.108 38.463 38.487 0.140 0.000 0.989 224 N HN 0.406 nan 8.380 nan 0.000 0.426 225 Q N 0.263 120.085 119.800 0.037 0.000 2.172 225 Q HA -0.063 4.270 4.340 -0.012 0.000 0.200 225 Q C 1.691 177.673 176.000 -0.030 0.000 0.964 225 Q CA 0.813 56.623 55.803 0.013 0.000 0.855 225 Q CB -0.188 28.560 28.738 0.017 0.000 0.918 225 Q HN 0.659 nan 8.270 nan 0.000 0.444 226 E N 0.404 120.579 120.200 -0.042 0.000 2.072 226 E HA -0.091 4.252 4.350 -0.012 0.000 0.190 226 E C 2.039 178.554 176.600 -0.141 0.000 0.982 226 E CA 0.349 56.708 56.400 -0.068 0.000 0.803 226 E CB 0.126 29.799 29.700 -0.045 0.000 0.755 226 E HN 0.241 nan 8.360 nan 0.000 0.453 227 L N -0.032 121.057 121.223 -0.224 0.000 2.056 227 L HA -0.050 4.283 4.340 -0.012 0.000 0.207 227 L C 2.583 179.140 176.870 -0.522 0.000 1.078 227 L CA 1.023 55.600 54.840 -0.439 0.000 0.749 227 L CB -0.660 40.975 42.059 -0.708 0.000 0.901 227 L HN 0.262 nan 8.230 nan 0.000 0.433 228 G N -0.306 108.269 108.800 -0.374 0.000 2.514 228 G HA2 -0.312 3.641 3.960 -0.012 0.000 0.217 228 G HA3 -0.312 3.641 3.960 -0.012 0.000 0.217 228 G C 1.449 176.274 174.900 -0.125 0.000 1.198 228 G CA 0.700 45.696 45.100 -0.173 0.000 0.780 228 G HN 0.406 nan 8.290 nan 0.000 0.565 229 Q N -0.173 119.571 119.800 -0.094 0.000 2.181 229 Q HA -0.009 4.324 4.340 -0.012 0.000 0.205 229 Q C 2.585 178.534 176.000 -0.085 0.000 0.980 229 Q CA 0.927 56.690 55.803 -0.068 0.000 0.862 229 Q CB -0.198 28.510 28.738 -0.050 0.000 0.905 229 Q HN 0.558 nan 8.270 nan 0.000 0.429 230 I N -0.192 120.302 120.570 -0.126 0.000 2.353 230 I HA -0.203 3.960 4.170 -0.012 0.000 0.248 230 I C 1.356 177.400 176.117 -0.120 0.000 1.119 230 I CA 0.717 61.944 61.300 -0.121 0.000 1.417 230 I CB 0.047 37.959 38.000 -0.147 0.000 1.078 230 I HN 0.227 nan 8.210 nan 0.000 0.421 231 L N -0.051 121.077 121.223 -0.159 0.000 2.513 231 L HA 0.045 4.378 4.340 -0.012 0.000 0.222 231 L C 2.209 179.045 176.870 -0.057 0.000 1.096 231 L CA 1.046 55.812 54.840 -0.123 0.000 0.857 231 L CB -1.261 40.688 42.059 -0.184 0.000 1.026 231 L HN 0.233 nan 8.230 nan 0.000 0.469 232 Q N 1.255 121.026 119.800 -0.048 0.000 2.050 232 Q HA -0.113 4.220 4.340 -0.012 0.000 0.202 232 Q C -0.577 175.418 176.000 -0.008 0.000 0.980 232 Q CA 1.865 57.660 55.803 -0.013 0.000 0.840 232 Q CB -0.877 27.855 28.738 -0.011 0.000 0.898 232 Q HN 0.348 nan 8.270 nan 0.000 0.424 233 P HA 0.019 nan 4.420 nan 0.000 0.236 233 P C 0.116 177.413 177.300 -0.004 0.000 1.177 233 P CA 0.096 63.191 63.100 -0.009 0.000 0.773 233 P CB -0.104 31.588 31.700 -0.013 0.000 0.878 234 L N 1.073 122.293 121.223 -0.006 0.000 2.540 234 L HA 0.010 4.343 4.340 -0.012 0.000 0.276 234 L C -0.961 175.918 176.870 0.016 0.000 1.212 234 L CA -1.069 53.773 54.840 0.003 0.000 0.893 234 L CB -0.314 41.745 42.059 0.000 0.000 1.138 234 L HN -0.114 nan 8.230 nan 0.000 0.491 235 P HA -0.092 nan 4.420 nan 0.000 0.220 235 P C -0.105 177.216 177.300 0.034 0.000 1.152 235 P CA 0.652 63.765 63.100 0.022 0.000 0.812 235 P CB 0.230 31.941 31.700 0.019 0.000 0.792 236 Q N 0.205 120.032 119.800 0.044 0.000 2.303 236 Q HA 0.192 4.525 4.340 -0.012 0.000 0.257 236 Q C 0.554 176.606 176.000 0.086 0.000 0.941 236 Q CA -0.051 55.791 55.803 0.065 0.000 0.931 236 Q CB 0.502 29.284 28.738 0.073 0.000 1.215 236 Q HN -0.160 nan 8.270 nan 0.000 0.437 237 R N 2.553 123.112 120.500 0.099 0.000 2.312 237 R HA 0.231 4.564 4.340 -0.012 0.000 0.205 237 R C -0.337 176.092 176.300 0.214 0.000 0.904 237 R CA 0.179 56.358 56.100 0.130 0.000 1.052 237 R CB 0.141 30.500 30.300 0.099 0.000 1.014 237 R HN 0.428 nan 8.270 nan 0.000 0.503 238 K N 1.008 121.526 120.400 0.197 0.000 2.138 238 K HA 0.431 4.744 4.320 -0.012 0.000 0.263 238 K C -0.532 176.276 176.600 0.345 0.000 0.965 238 K CA -0.520 55.896 56.287 0.215 0.000 0.868 238 K CB 1.240 33.799 32.500 0.098 0.000 1.083 238 K HN -0.070 nan 8.250 nan 0.000 0.443 239 F N -0.421 119.592 119.950 0.106 0.000 2.581 239 F HA 0.559 5.083 4.527 -0.005 0.000 0.311 239 F C -0.811 175.101 175.800 0.187 0.000 1.113 239 F CA -1.426 56.682 58.000 0.180 0.000 0.935 239 F CB 0.819 39.918 39.000 0.165 0.000 1.232 239 F HN 0.216 nan 8.300 nan 0.000 0.445 240 I N 4.686 125.406 120.570 0.249 0.000 2.396 240 I HA 0.427 4.590 4.170 -0.012 0.000 0.289 240 I C -0.233 176.017 176.117 0.222 0.000 1.056 240 I CA -0.961 60.407 61.300 0.113 0.000 1.365 240 I CB 1.302 39.349 38.000 0.077 0.000 1.407 240 I HN 0.650 nan 8.210 nan 0.000 0.509 241 V N 3.587 123.560 119.914 0.098 0.000 2.680 241 V HA 0.352 4.465 4.120 -0.012 0.000 0.309 241 V C 0.417 176.630 176.094 0.198 0.000 1.052 241 V CA -0.683 61.743 62.300 0.210 0.000 0.908 241 V CB 1.814 33.748 31.823 0.185 0.000 1.001 241 V HN 0.706 nan 8.190 nan 0.000 0.431 242 F N 2.748 122.762 119.950 0.106 0.000 2.146 242 F HA 0.189 4.712 4.527 -0.006 0.000 0.298 242 F C 0.994 176.853 175.800 0.098 0.000 1.096 242 F CA 1.377 59.390 58.000 0.022 0.000 1.275 242 F CB -0.188 38.762 39.000 -0.082 0.000 1.008 242 F HN 0.687 nan 8.300 nan 0.000 0.480 243 H N 0.409 119.395 119.070 -0.139 0.000 2.600 243 H HA 0.278 4.828 4.556 -0.011 0.000 0.357 243 H C -2.156 173.125 175.328 -0.079 0.000 1.106 243 H CA -2.747 53.137 56.048 -0.274 0.000 1.193 243 H CB 1.754 31.351 29.762 -0.275 0.000 1.594 243 H HN -0.185 nan 8.280 nan 0.000 0.526 244 P HA 0.065 nan 4.420 nan 0.000 0.231 244 P C -0.238 176.894 177.300 -0.280 0.000 1.811 244 P CA -0.033 63.013 63.100 -0.091 0.000 1.051 244 P CB 0.171 31.798 31.700 -0.122 0.000 1.951 245 S N -0.335 115.159 115.700 -0.344 0.000 2.535 245 S HA 0.095 4.558 4.470 -0.012 0.000 0.214 245 S C 0.239 174.259 174.600 -0.966 0.000 0.980 245 S CA -0.095 57.494 58.200 -1.019 0.000 0.907 245 S CB -0.174 62.548 63.200 -0.797 0.000 0.790 245 S HN 0.470 nan 8.310 nan 0.000 0.510 246 W N 1.496 122.735 121.300 -0.102 0.000 2.817 246 W HA 0.652 5.303 4.660 -0.015 0.000 0.433 246 W C 1.435 178.041 176.519 0.145 0.000 0.838 246 W CA -0.754 56.635 57.345 0.074 0.000 2.356 246 W CB -0.634 28.925 29.460 0.166 0.000 1.216 246 W HN 0.188 nan 8.180 nan 0.000 0.793 247 A N -0.491 122.380 122.820 0.085 0.000 1.898 247 A HA -0.161 4.151 4.320 -0.012 0.000 0.216 247 A C 1.504 179.053 177.584 -0.058 0.000 1.181 247 A CA 1.408 53.426 52.037 -0.032 0.000 0.620 247 A CB -0.665 18.199 19.000 -0.226 0.000 0.819 247 A HN 0.388 nan 8.150 nan 0.000 0.442 248 Y N -1.595 118.758 120.300 0.089 0.000 2.130 248 Y HA -0.103 4.443 4.550 -0.007 0.000 0.287 248 Y C 2.175 178.148 175.900 0.121 0.000 1.124 248 Y CA 1.570 59.709 58.100 0.064 0.000 1.118 248 Y CB -0.895 37.576 38.460 0.018 0.000 0.994 248 Y HN 0.392 nan 8.280 nan 0.000 0.497 249 F N 0.542 120.645 119.950 0.254 0.000 2.115 249 F HA -0.337 4.182 4.527 -0.014 0.000 0.300 249 F C 2.314 178.260 175.800 0.243 0.000 1.092 249 F CA 1.636 59.806 58.000 0.284 0.000 1.245 249 F CB -0.476 38.802 39.000 0.463 0.000 0.995 249 F HN 0.010 nan 8.300 nan 0.000 0.481 250 A N 0.683 123.836 122.820 0.555 0.000 1.902 250 A HA -0.172 4.141 4.320 -0.012 0.000 0.217 250 A C 2.342 180.010 177.584 0.140 0.000 1.181 250 A CA 1.485 53.777 52.037 0.425 0.000 0.623 250 A CB -0.666 18.614 19.000 0.467 0.000 0.818 250 A HN 0.354 nan 8.150 nan 0.000 0.443 251 R N -0.012 120.514 120.500 0.043 0.000 2.073 251 R HA -0.124 4.209 4.340 -0.012 0.000 0.234 251 R C 1.667 177.883 176.300 -0.140 0.000 1.134 251 R CA 1.640 57.714 56.100 -0.044 0.000 0.952 251 R CB -0.861 29.397 30.300 -0.070 0.000 0.850 251 R HN 0.537 nan 8.270 nan 0.000 0.433 252 D N -0.081 120.147 120.400 -0.286 0.000 2.116 252 D HA -0.189 4.444 4.640 -0.012 0.000 0.193 252 D C 1.073 176.971 176.300 -0.670 0.000 0.998 252 D CA 1.489 55.131 54.000 -0.596 0.000 0.836 252 D CB -0.265 39.910 40.800 -1.043 0.000 0.951 252 D HN 0.309 nan 8.370 nan 0.000 0.449 253 Y N 0.016 120.216 120.300 -0.166 0.000 2.683 253 Y HA 0.238 4.781 4.550 -0.012 0.000 0.297 253 Y C 0.031 175.888 175.900 -0.073 0.000 1.147 253 Y CA -0.608 57.393 58.100 -0.164 0.000 1.274 253 Y CB -1.234 37.037 38.460 -0.315 0.000 1.143 253 Y HN -0.060 nan 8.280 nan 0.000 0.527 254 N N 0.169 118.886 118.700 0.029 0.000 2.735 254 N HA -0.209 4.524 4.740 -0.012 0.000 0.248 254 N C -1.000 174.571 175.510 0.102 0.000 1.083 254 N CA 0.149 53.230 53.050 0.051 0.000 0.703 254 N CB -1.333 37.178 38.487 0.041 0.000 1.005 254 N HN 0.320 nan 8.380 nan 0.000 0.550 255 L N -0.119 121.202 121.223 0.162 0.000 2.332 255 L HA 0.763 5.096 4.340 -0.012 0.000 0.269 255 L C 0.279 177.310 176.870 0.269 0.000 1.016 255 L CA -1.151 53.852 54.840 0.272 0.000 0.809 255 L CB 1.705 44.010 42.059 0.409 0.000 1.280 255 L HN -0.172 nan 8.230 nan 0.000 0.447 256 V N 0.991 121.066 119.914 0.268 0.000 2.482 256 V HA 0.252 4.365 4.120 -0.012 0.000 0.295 256 V C -0.469 175.560 176.094 -0.107 0.000 1.026 256 V CA -0.752 61.601 62.300 0.088 0.000 0.856 256 V CB 1.573 33.423 31.823 0.046 0.000 1.001 256 V HN 0.816 nan 8.190 nan 0.000 0.424 257 Q N 4.930 124.546 119.800 -0.306 0.000 2.259 257 Q HA 0.640 4.973 4.340 -0.012 0.000 0.249 257 Q C -1.098 174.694 176.000 -0.348 0.000 0.914 257 Q CA -0.703 54.666 55.803 -0.724 0.000 0.904 257 Q CB 1.961 30.284 28.738 -0.691 0.000 1.213 257 Q HN 0.513 nan 8.270 nan 0.000 0.428 258 I N 3.810 124.190 120.570 -0.316 0.000 2.371 258 I HA 0.313 4.476 4.170 -0.012 0.000 0.282 258 I C -2.365 173.684 176.117 -0.112 0.000 1.031 258 I CA -2.746 58.467 61.300 -0.145 0.000 1.180 258 I CB 0.660 38.612 38.000 -0.079 0.000 1.336 258 I HN 0.600 nan 8.210 nan 0.000 0.467 259 P HA 0.274 nan 4.420 nan 0.000 0.286 259 P C 0.726 177.994 177.300 -0.053 0.000 1.269 259 P CA -0.363 62.692 63.100 -0.074 0.000 0.787 259 P CB 2.164 33.805 31.700 -0.099 0.000 0.920 260 I N 1.862 122.415 120.570 -0.029 0.000 2.333 260 I HA -0.009 4.154 4.170 -0.012 0.000 0.246 260 I C 1.191 177.270 176.117 -0.063 0.000 1.106 260 I CA 1.535 62.838 61.300 0.005 0.000 1.411 260 I CB -0.703 37.384 38.000 0.144 0.000 1.082 260 I HN 0.505 nan 8.210 nan 0.000 0.420 261 E N 1.662 121.745 120.200 -0.195 0.000 2.265 261 E HA 0.444 4.787 4.350 -0.012 0.000 0.262 261 E C -1.164 175.259 176.600 -0.295 0.000 0.889 261 E CA -0.388 55.868 56.400 -0.240 0.000 0.789 261 E CB 1.918 31.407 29.700 -0.351 0.000 1.221 261 E HN -0.025 nan 8.360 nan 0.000 0.414 262 V N 1.422 121.205 119.914 -0.219 0.000 2.495 262 V HA 0.561 4.674 4.120 -0.012 0.000 0.298 262 V C -0.150 175.826 176.094 -0.196 0.000 1.031 262 V CA -0.957 61.210 62.300 -0.221 0.000 0.871 262 V CB 1.646 33.387 31.823 -0.137 0.000 0.988 262 V HN 0.601 nan 8.190 nan 0.000 0.432 263 E N 2.774 122.843 120.200 -0.218 0.000 2.360 263 E HA 0.446 4.789 4.350 -0.012 0.000 0.269 263 E C 0.896 177.449 176.600 -0.078 0.000 1.022 263 E CA 1.096 57.398 56.400 -0.163 0.000 0.887 263 E CB 1.016 30.595 29.700 -0.203 0.000 0.990 263 E HN 1.651 nan 8.360 nan 0.000 0.426 264 G N 3.287 112.054 108.800 -0.055 0.000 2.531 264 G HA2 -0.167 3.786 3.960 -0.012 0.000 0.283 264 G HA3 -0.167 3.786 3.960 -0.012 0.000 0.283 264 G C -0.304 174.577 174.900 -0.031 0.000 1.068 264 G CA 0.343 45.427 45.100 -0.027 0.000 1.273 264 G HN 0.458 nan 8.290 nan 0.000 0.532 265 Q N -0.016 119.764 119.800 -0.034 0.000 2.416 265 Q HA 0.557 4.890 4.340 -0.012 0.000 0.281 265 Q C -0.524 175.462 176.000 -0.022 0.000 1.067 265 Q CA -1.079 54.705 55.803 -0.031 0.000 0.809 265 Q CB 1.161 29.873 28.738 -0.044 0.000 1.418 265 Q HN 0.237 nan 8.270 nan 0.000 0.411 266 E N 2.509 122.698 120.200 -0.018 0.000 2.292 266 E HA 0.233 4.576 4.350 -0.012 0.000 0.265 266 E C -2.028 174.564 176.600 -0.012 0.000 1.093 266 E CA -1.486 54.906 56.400 -0.013 0.000 0.922 266 E CB -0.441 29.253 29.700 -0.011 0.000 1.001 266 E HN 0.385 nan 8.360 nan 0.000 0.444 267 P HA -0.115 nan 4.420 nan 0.000 0.257 267 P C -0.323 176.974 177.300 -0.005 0.000 1.153 267 P CA 0.768 63.864 63.100 -0.007 0.000 0.762 267 P CB 0.384 32.082 31.700 -0.003 0.000 0.743 268 S N 2.777 118.474 115.700 -0.005 0.000 2.356 268 S HA 0.471 4.934 4.470 -0.012 0.000 0.171 268 S C 1.212 175.812 174.600 0.000 0.000 1.399 268 S CA 0.028 58.226 58.200 -0.004 0.000 1.225 268 S CB -0.098 63.097 63.200 -0.007 0.000 1.271 268 S HN 0.394 nan 8.310 nan 0.000 0.427 269 A N 2.834 125.657 122.820 0.003 0.000 1.958 269 A HA -0.161 4.152 4.320 -0.012 0.000 0.221 269 A C 1.758 179.347 177.584 0.008 0.000 1.178 269 A CA 1.498 53.539 52.037 0.008 0.000 0.642 269 A CB -0.354 18.651 19.000 0.009 0.000 0.816 269 A HN 0.786 nan 8.150 nan 0.000 0.453 270 Q N -0.637 119.166 119.800 0.005 0.000 2.322 270 Q HA -0.021 4.312 4.340 -0.012 0.000 0.203 270 Q C 1.466 177.468 176.000 0.003 0.000 0.923 270 Q CA 0.514 56.319 55.803 0.005 0.000 0.949 270 Q CB 0.075 28.815 28.738 0.003 0.000 1.039 270 Q HN 0.978 nan 8.270 nan 0.000 0.496 271 E N -0.003 120.198 120.200 0.002 0.000 2.150 271 E HA -0.187 4.156 4.350 -0.012 0.000 0.193 271 E C 1.328 177.930 176.600 0.002 0.000 0.985 271 E CA 0.728 57.127 56.400 -0.001 0.000 0.814 271 E CB -0.059 29.637 29.700 -0.006 0.000 0.752 271 E HN 0.186 nan 8.360 nan 0.000 0.466 272 L N 0.850 122.079 121.223 0.009 0.000 2.395 272 L HA 0.006 4.339 4.340 -0.012 0.000 0.218 272 L C 2.200 179.077 176.870 0.011 0.000 1.130 272 L CA 1.280 56.129 54.840 0.015 0.000 0.826 272 L CB -0.323 41.751 42.059 0.026 0.000 0.941 272 L HN 0.066 nan 8.230 nan 0.000 0.451 273 K N -0.553 119.851 120.400 0.008 0.000 2.186 273 K HA -0.093 4.220 4.320 -0.012 0.000 0.202 273 K C 2.062 178.664 176.600 0.003 0.000 1.052 273 K CA 1.072 57.362 56.287 0.006 0.000 0.965 273 K CB -0.001 32.502 32.500 0.005 0.000 0.746 273 K HN 0.309 nan 8.250 nan 0.000 0.457 274 Q N -0.042 119.759 119.800 0.002 0.000 2.123 274 Q HA -0.062 4.271 4.340 -0.012 0.000 0.199 274 Q C 2.018 178.018 176.000 -0.000 0.000 0.966 274 Q CA 1.129 56.932 55.803 -0.000 0.000 0.845 274 Q CB -0.030 28.706 28.738 -0.002 0.000 0.907 274 Q HN 0.425 nan 8.270 nan 0.000 0.439 275 L N 0.197 121.421 121.223 0.001 0.000 2.056 275 L HA -0.140 4.193 4.340 -0.012 0.000 0.207 275 L C 2.104 178.977 176.870 0.003 0.000 1.078 275 L CA 1.078 55.919 54.840 0.001 0.000 0.749 275 L CB -0.129 41.932 42.059 0.004 0.000 0.901 275 L HN 0.279 nan 8.230 nan 0.000 0.433 276 I N 0.043 120.615 120.570 0.004 0.000 2.286 276 I HA -0.277 3.886 4.170 -0.012 0.000 0.248 276 I C 1.945 178.063 176.117 0.001 0.000 1.115 276 I CA 1.172 62.473 61.300 0.003 0.000 1.392 276 I CB -0.500 37.502 38.000 0.003 0.000 1.065 276 I HN 0.339 nan 8.210 nan 0.000 0.418 277 D N 0.337 120.738 120.400 0.002 0.000 2.117 277 D HA -0.126 4.507 4.640 -0.012 0.000 0.198 277 D C 2.206 178.508 176.300 0.002 0.000 0.982 277 D CA 1.488 55.489 54.000 0.001 0.000 0.828 277 D CB -0.395 40.406 40.800 0.001 0.000 0.967 277 D HN 0.247 nan 8.370 nan 0.000 0.464 278 T N 0.813 115.368 114.554 0.002 0.000 2.821 278 T HA -0.055 4.288 4.350 -0.012 0.000 0.267 278 T C 2.028 176.732 174.700 0.006 0.000 1.046 278 T CA 1.251 63.353 62.100 0.003 0.000 1.139 278 T CB -0.187 68.682 68.868 0.002 0.000 0.871 278 T HN 0.178 nan 8.240 nan 0.000 0.454 279 A N 1.841 124.664 122.820 0.005 0.000 1.933 279 A HA -0.127 4.186 4.320 -0.012 0.000 0.218 279 A C 2.237 179.825 177.584 0.006 0.000 1.175 279 A CA 1.507 53.548 52.037 0.007 0.000 0.628 279 A CB -0.376 18.627 19.000 0.004 0.000 0.814 279 A HN 0.458 nan 8.150 nan 0.000 0.444 280 K N -0.385 120.017 120.400 0.002 0.000 2.155 280 K HA -0.087 4.226 4.320 -0.012 0.000 0.203 280 K C 1.795 178.397 176.600 0.003 0.000 1.052 280 K CA 1.399 57.687 56.287 0.001 0.000 0.948 280 K CB -0.105 32.395 32.500 -0.001 0.000 0.728 280 K HN 0.626 nan 8.250 nan 0.000 0.448 281 E N 0.581 120.784 120.200 0.005 0.000 2.208 281 E HA -0.052 4.290 4.350 -0.012 0.000 0.193 281 E C 1.291 177.896 176.600 0.009 0.000 0.988 281 E CA 0.564 56.968 56.400 0.006 0.000 0.828 281 E CB 0.097 29.800 29.700 0.005 0.000 0.763 281 E HN 0.267 nan 8.360 nan 0.000 0.478 282 N N 0.944 119.651 118.700 0.012 0.000 2.353 282 N HA -0.043 4.690 4.740 -0.012 0.000 0.185 282 N C -0.039 175.483 175.510 0.019 0.000 1.098 282 N CA 0.174 53.234 53.050 0.018 0.000 0.872 282 N CB 0.200 38.701 38.487 0.023 0.000 0.970 282 N HN 0.235 nan 8.380 nan 0.000 0.467 283 N N 0.618 119.326 118.700 0.014 0.000 2.780 283 N HA -0.157 4.576 4.740 -0.012 0.000 0.248 283 N C -1.035 174.485 175.510 0.016 0.000 1.102 283 N CA -0.126 52.931 53.050 0.011 0.000 0.697 283 N CB -1.204 37.290 38.487 0.011 0.000 1.028 283 N HN 0.192 nan 8.380 nan 0.000 0.554 284 L N 1.445 122.679 121.223 0.019 0.000 2.477 284 L HA 0.049 4.382 4.340 -0.012 0.000 0.272 284 L C 2.107 178.976 176.870 -0.001 0.000 1.157 284 L CA 0.690 55.547 54.840 0.027 0.000 0.889 284 L CB 0.655 42.735 42.059 0.036 0.000 1.158 284 L HN 0.313 nan 8.230 nan 0.000 0.473 285 T N 0.042 114.593 114.554 -0.005 0.000 3.081 285 T HA 0.157 4.500 4.350 -0.012 0.000 0.255 285 T C 0.366 175.005 174.700 -0.101 0.000 1.113 285 T CA 0.028 62.106 62.100 -0.037 0.000 1.082 285 T CB 0.273 69.129 68.868 -0.020 0.000 0.939 285 T HN 0.394 nan 8.240 nan 0.000 0.506 286 M N 1.007 120.512 119.600 -0.159 0.000 2.575 286 M HA 0.648 5.121 4.480 -0.012 0.000 0.284 286 M C -2.132 173.906 176.300 -0.436 0.000 1.253 286 M CA -1.164 53.908 55.300 -0.381 0.000 0.861 286 M CB 2.665 34.876 32.600 -0.649 0.000 1.733 286 M HN -0.118 nan 8.290 nan 0.000 0.462 287 V N 3.492 123.111 119.914 -0.490 0.000 2.444 287 V HA 0.518 4.631 4.120 -0.012 0.000 0.294 287 V C -1.437 174.432 176.094 -0.376 0.000 1.022 287 V CA -0.442 61.686 62.300 -0.287 0.000 0.850 287 V CB 1.472 33.222 31.823 -0.123 0.000 0.992 287 V HN 0.688 nan 8.190 nan 0.000 0.426 288 F N 3.392 123.387 119.950 0.075 0.000 2.332 288 F HA 0.651 5.170 4.527 -0.014 0.000 0.368 288 F C 1.100 176.973 175.800 0.123 0.000 1.110 288 F CA -0.386 57.657 58.000 0.071 0.000 1.087 288 F CB 1.392 40.429 39.000 0.062 0.000 1.235 288 F HN 0.573 nan 8.300 nan 0.000 0.470 289 G N 1.998 110.941 108.800 0.239 0.000 2.562 289 G HA2 0.331 4.284 3.960 -0.012 0.000 0.275 289 G HA3 0.331 4.284 3.960 -0.012 0.000 0.275 289 G C -1.121 173.957 174.900 0.297 0.000 1.196 289 G CA -0.507 44.722 45.100 0.216 0.000 0.908 289 G HN 0.573 nan 8.290 nan 0.000 0.524 290 E N -0.811 119.605 120.200 0.360 0.000 2.197 290 E HA 0.299 4.642 4.350 -0.012 0.000 0.281 290 E C 1.254 178.071 176.600 0.362 0.000 0.995 290 E CA -0.424 56.247 56.400 0.452 0.000 0.808 290 E CB 0.892 30.956 29.700 0.606 0.000 1.093 290 E HN 0.327 nan 8.360 nan 0.000 0.394 291 T N 3.461 118.198 114.554 0.305 0.000 2.778 291 T HA -0.199 4.144 4.350 -0.012 0.000 0.269 291 T C 1.035 175.817 174.700 0.138 0.000 1.050 291 T CA 1.431 63.648 62.100 0.196 0.000 1.137 291 T CB -0.063 68.915 68.868 0.183 0.000 0.860 291 T HN 0.465 nan 8.240 nan 0.000 0.468 292 Q N -0.537 119.354 119.800 0.152 0.000 2.403 292 Q HA 0.337 4.670 4.340 -0.012 0.000 0.203 292 Q C -0.421 175.367 176.000 -0.354 0.000 0.932 292 Q CA 0.238 55.987 55.803 -0.091 0.000 0.945 292 Q CB 0.099 28.745 28.738 -0.154 0.000 1.045 292 Q HN 0.468 nan 8.270 nan 0.000 0.511 293 F N -1.607 118.396 119.950 0.089 0.000 2.611 293 F HA 0.455 4.978 4.527 -0.007 0.000 0.324 293 F C 0.588 176.325 175.800 -0.105 0.000 1.061 293 F CA -1.434 56.583 58.000 0.028 0.000 0.954 293 F CB 1.324 40.376 39.000 0.086 0.000 1.301 293 F HN -0.352 nan 8.300 nan 0.000 0.482 294 S N -0.267 115.469 115.700 0.061 0.000 2.579 294 S HA 0.173 4.636 4.470 -0.012 0.000 0.275 294 S C 0.834 175.288 174.600 -0.243 0.000 1.345 294 S CA 0.176 58.335 58.200 -0.067 0.000 1.031 294 S CB 0.433 63.612 63.200 -0.034 0.000 0.892 294 S HN 0.798 nan 8.310 nan 0.000 0.529 295 T N 1.342 115.787 114.554 -0.180 0.000 3.092 295 T HA 0.284 4.627 4.350 -0.012 0.000 0.258 295 T C 1.404 176.001 174.700 -0.173 0.000 1.031 295 T CA -0.495 61.476 62.100 -0.214 0.000 0.925 295 T CB 0.108 68.906 68.868 -0.115 0.000 1.036 295 T HN 0.430 nan 8.240 nan 0.000 0.544 296 K N 2.590 122.907 120.400 -0.139 0.000 2.001 296 K HA -0.146 4.167 4.320 -0.012 0.000 0.214 296 K C 2.729 179.280 176.600 -0.082 0.000 1.050 296 K CA 2.093 58.329 56.287 -0.085 0.000 0.934 296 K CB -0.843 31.626 32.500 -0.053 0.000 0.718 296 K HN 0.631 nan 8.250 nan 0.000 0.443 297 S N 0.452 116.090 115.700 -0.103 0.000 2.382 297 S HA -0.103 4.360 4.470 -0.012 0.000 0.228 297 S C 2.287 176.861 174.600 -0.043 0.000 1.027 297 S CA 1.696 59.871 58.200 -0.041 0.000 0.991 297 S CB -0.337 62.883 63.200 0.033 0.000 0.823 297 S HN 0.130 nan 8.310 nan 0.000 0.469 298 S N 2.026 117.653 115.700 -0.121 0.000 2.368 298 S HA -0.074 4.389 4.470 -0.012 0.000 0.224 298 S C 1.946 176.513 174.600 -0.054 0.000 1.029 298 S CA 1.396 59.555 58.200 -0.068 0.000 0.988 298 S CB -0.388 62.744 63.200 -0.113 0.000 0.838 298 S HN 0.685 nan 8.310 nan 0.000 0.462 299 E N 1.242 121.402 120.200 -0.067 0.000 2.072 299 E HA -0.052 4.291 4.350 -0.012 0.000 0.191 299 E C 2.333 178.911 176.600 -0.037 0.000 0.985 299 E CA 0.948 57.317 56.400 -0.052 0.000 0.801 299 E CB -0.241 29.428 29.700 -0.050 0.000 0.750 299 E HN 0.491 nan 8.360 nan 0.000 0.452 300 A N 1.358 124.160 122.820 -0.030 0.000 1.877 300 A HA -0.177 4.136 4.320 -0.012 0.000 0.216 300 A C 2.137 179.715 177.584 -0.011 0.000 1.186 300 A CA 1.082 53.109 52.037 -0.017 0.000 0.620 300 A CB -0.415 18.580 19.000 -0.009 0.000 0.822 300 A HN 0.113 nan 8.150 nan 0.000 0.443 301 I N 0.008 120.575 120.570 -0.006 0.000 2.226 301 I HA -0.225 3.938 4.170 -0.012 0.000 0.245 301 I C 2.963 179.072 176.117 -0.013 0.000 1.100 301 I CA 1.414 62.714 61.300 0.001 0.000 1.374 301 I CB -1.677 36.334 38.000 0.019 0.000 1.057 301 I HN 0.366 nan 8.210 nan 0.000 0.413 302 A N 1.127 123.931 122.820 -0.027 0.000 1.883 302 A HA -0.173 4.140 4.320 -0.012 0.000 0.217 302 A C 2.581 180.143 177.584 -0.036 0.000 1.186 302 A CA 2.252 54.262 52.037 -0.044 0.000 0.624 302 A CB -0.931 18.032 19.000 -0.062 0.000 0.822 302 A HN 0.417 nan 8.150 nan 0.000 0.444 303 A N -0.885 121.917 122.820 -0.030 0.000 1.978 303 A HA -0.182 4.131 4.320 -0.012 0.000 0.220 303 A C 1.986 179.559 177.584 -0.019 0.000 1.170 303 A CA 1.870 53.893 52.037 -0.024 0.000 0.636 303 A CB -0.369 18.619 19.000 -0.021 0.000 0.810 303 A HN 0.493 nan 8.150 nan 0.000 0.448 304 E N -0.187 120.004 120.200 -0.015 0.000 2.076 304 E HA -0.025 4.318 4.350 -0.012 0.000 0.190 304 E C 1.899 178.492 176.600 -0.012 0.000 0.979 304 E CA 0.841 57.235 56.400 -0.011 0.000 0.807 304 E CB -0.284 29.413 29.700 -0.006 0.000 0.761 304 E HN 0.744 nan 8.360 nan 0.000 0.454 305 I N 0.119 120.679 120.570 -0.016 0.000 2.830 305 I HA -0.064 4.099 4.170 -0.012 0.000 0.263 305 I C 1.310 177.415 176.117 -0.020 0.000 1.230 305 I CA 0.743 62.033 61.300 -0.016 0.000 1.480 305 I CB -0.331 37.657 38.000 -0.020 0.000 1.095 305 I HN 0.131 nan 8.210 nan 0.000 0.455 306 G N 1.502 110.288 108.800 -0.023 0.000 2.182 306 G HA2 -0.166 3.787 3.960 -0.012 0.000 0.248 306 G HA3 -0.166 3.787 3.960 -0.012 0.000 0.248 306 G C 0.166 175.046 174.900 -0.033 0.000 1.042 306 G CA 0.148 45.233 45.100 -0.024 0.000 0.775 306 G HN 0.625 nan 8.290 nan 0.000 0.501 307 A N -1.079 121.714 122.820 -0.045 0.000 2.352 307 A HA 1.034 5.347 4.320 -0.012 0.000 0.299 307 A C 0.818 178.354 177.584 -0.080 0.000 1.160 307 A CA 0.261 52.258 52.037 -0.066 0.000 0.933 307 A CB 1.153 20.103 19.000 -0.082 0.000 1.387 307 A HN 1.734 nan 8.150 nan 0.000 0.487 308 G N -1.790 106.942 108.800 -0.113 0.000 2.537 308 G HA2 0.555 4.508 3.960 -0.012 0.000 0.323 308 G HA3 0.555 4.508 3.960 -0.012 0.000 0.323 308 G C -1.279 173.520 174.900 -0.169 0.000 1.207 308 G CA -0.435 44.595 45.100 -0.117 0.000 0.976 308 G HN 0.817 nan 8.290 nan 0.000 0.487 309 V N 0.261 120.094 119.914 -0.135 0.000 2.495 309 V HA 0.579 4.692 4.120 -0.012 0.000 0.298 309 V C -0.222 175.808 176.094 -0.108 0.000 1.031 309 V CA -0.522 61.693 62.300 -0.141 0.000 0.871 309 V CB 1.497 33.269 31.823 -0.085 0.000 0.988 309 V HN 0.844 nan 8.190 nan 0.000 0.432 310 E N 2.832 122.970 120.200 -0.103 0.000 2.408 310 E HA 0.666 5.009 4.350 -0.012 0.000 0.275 310 E C -1.591 175.105 176.600 0.160 0.000 0.935 310 E CA -0.821 55.606 56.400 0.044 0.000 0.775 310 E CB 2.705 32.480 29.700 0.124 0.000 1.277 310 E HN 0.496 nan 8.360 nan 0.000 0.455 311 L N 2.093 123.407 121.223 0.152 0.000 2.331 311 L HA 0.547 4.880 4.340 -0.012 0.000 0.275 311 L C -0.738 176.214 176.870 0.137 0.000 1.022 311 L CA -0.793 54.144 54.840 0.161 0.000 0.812 311 L CB 0.908 43.036 42.059 0.115 0.000 1.257 311 L HN 0.296 nan 8.230 nan 0.000 0.435 312 L N 2.204 123.519 121.223 0.153 0.000 2.372 312 L HA 0.362 4.695 4.340 -0.012 0.000 0.274 312 L C -1.141 175.941 176.870 0.355 0.000 0.988 312 L CA -0.470 54.396 54.840 0.043 0.000 0.833 312 L CB 2.023 43.920 42.059 -0.270 0.000 1.236 312 L HN 0.514 nan 8.230 nan 0.000 0.410 313 D N 5.854 126.460 120.400 0.343 0.000 2.443 313 D HA 0.257 4.890 4.640 -0.012 0.000 0.221 313 D C -1.551 175.061 176.300 0.519 0.000 1.097 313 D CA -1.930 52.305 54.000 0.392 0.000 0.865 313 D CB 1.751 42.690 40.800 0.230 0.000 1.034 313 D HN 0.206 nan 8.370 nan 0.000 0.511 314 P HA -0.006 nan 4.420 nan 0.000 0.231 314 P C 1.065 178.639 177.300 0.456 0.000 1.168 314 P CA 0.349 63.623 63.100 0.290 0.000 0.779 314 P CB 0.554 32.275 31.700 0.035 0.000 0.844 315 L N -0.813 120.607 121.223 0.328 0.000 2.653 315 L HA 0.298 4.631 4.340 -0.012 0.000 0.231 315 L C 1.074 178.016 176.870 0.119 0.000 1.153 315 L CA -0.623 54.324 54.840 0.179 0.000 0.933 315 L CB -0.440 41.693 42.059 0.122 0.000 1.175 315 L HN -0.158 nan 8.230 nan 0.000 0.473 316 A N 0.408 123.334 122.820 0.176 0.000 2.567 316 A HA 0.282 4.595 4.320 -0.012 0.000 0.240 316 A C 1.501 179.133 177.584 0.081 0.000 1.053 316 A CA 0.761 52.870 52.037 0.120 0.000 0.755 316 A CB 0.463 19.540 19.000 0.128 0.000 0.978 316 A HN 0.402 nan 8.150 nan 0.000 0.507 317 A N 1.934 124.781 122.820 0.044 0.000 1.898 317 A HA -0.025 4.288 4.320 -0.012 0.000 0.216 317 A C 1.239 178.862 177.584 0.065 0.000 1.181 317 A CA 1.594 53.651 52.037 0.035 0.000 0.620 317 A CB -0.299 18.719 19.000 0.031 0.000 0.819 317 A HN 0.770 nan 8.150 nan 0.000 0.442 318 D N -1.149 119.282 120.400 0.052 0.000 2.688 318 D HA 0.128 4.761 4.640 -0.012 0.000 0.228 318 D C 0.715 176.962 176.300 -0.089 0.000 1.116 318 D CA -0.589 53.427 54.000 0.028 0.000 1.023 318 D CB -0.604 40.227 40.800 0.052 0.000 1.100 318 D HN 0.454 nan 8.370 nan 0.000 0.487 319 W N 2.053 123.044 121.300 -0.514 0.000 2.289 319 W HA -0.346 4.306 4.660 -0.013 0.000 0.331 319 W C 2.387 178.759 176.519 -0.246 0.000 1.283 319 W CA 2.353 59.437 57.345 -0.436 0.000 1.252 319 W CB -0.702 28.370 29.460 -0.646 0.000 1.153 319 W HN 0.243 nan 8.180 nan 0.000 0.467 320 S N -0.498 115.024 115.700 -0.297 0.000 2.353 320 S HA -0.224 4.239 4.470 -0.012 0.000 0.222 320 S C 2.022 176.520 174.600 -0.171 0.000 1.035 320 S CA 2.291 60.361 58.200 -0.216 0.000 1.025 320 S CB -0.959 62.355 63.200 0.191 0.000 0.902 320 S HN 0.310 nan 8.310 nan 0.000 0.440 321 S N 1.606 117.265 115.700 -0.070 0.000 2.419 321 S HA -0.073 4.390 4.470 -0.012 0.000 0.233 321 S C 1.806 176.357 174.600 -0.082 0.000 1.016 321 S CA 0.990 59.164 58.200 -0.044 0.000 0.974 321 S CB -0.626 62.576 63.200 0.005 0.000 0.786 321 S HN 0.667 nan 8.310 nan 0.000 0.492 322 N N 1.326 119.959 118.700 -0.112 0.000 2.207 322 N HA 0.028 4.761 4.740 -0.012 0.000 0.182 322 N C 1.686 177.107 175.510 -0.147 0.000 1.020 322 N CA 0.704 53.696 53.050 -0.096 0.000 0.858 322 N CB -0.111 38.352 38.487 -0.039 0.000 0.991 322 N HN 0.339 nan 8.380 nan 0.000 0.427 323 L N 0.992 122.078 121.223 -0.228 0.000 2.131 323 L HA -0.128 4.205 4.340 -0.012 0.000 0.210 323 L C 2.303 179.097 176.870 -0.126 0.000 1.092 323 L CA 1.103 55.836 54.840 -0.179 0.000 0.759 323 L CB -0.208 41.701 42.059 -0.249 0.000 0.903 323 L HN 0.184 nan 8.230 nan 0.000 0.435 324 K N -0.220 120.098 120.400 -0.137 0.000 2.116 324 K HA -0.043 4.270 4.320 -0.012 0.000 0.203 324 K C 2.242 178.767 176.600 -0.126 0.000 1.052 324 K CA 1.063 57.282 56.287 -0.114 0.000 0.952 324 K CB -0.109 32.339 32.500 -0.088 0.000 0.729 324 K HN 0.222 nan 8.250 nan 0.000 0.446 325 A N 1.049 123.794 122.820 -0.126 0.000 1.933 325 A HA -0.119 4.194 4.320 -0.012 0.000 0.218 325 A C 2.319 179.785 177.584 -0.198 0.000 1.175 325 A CA 1.327 53.290 52.037 -0.124 0.000 0.628 325 A CB -0.606 18.339 19.000 -0.091 0.000 0.814 325 A HN 0.057 nan 8.150 nan 0.000 0.444 326 V N -0.213 119.529 119.914 -0.288 0.000 2.307 326 V HA -0.232 3.881 4.120 -0.012 0.000 0.245 326 V C 3.052 178.859 176.094 -0.478 0.000 1.045 326 V CA 1.913 63.904 62.300 -0.515 0.000 1.024 326 V CB -1.180 30.167 31.823 -0.794 0.000 0.651 326 V HN 0.607 nan 8.190 nan 0.000 0.449 327 A N -0.772 121.885 122.820 -0.271 0.000 1.972 327 A HA -0.275 4.038 4.320 -0.012 0.000 0.219 327 A C 2.139 179.605 177.584 -0.198 0.000 1.169 327 A CA 2.042 53.978 52.037 -0.168 0.000 0.635 327 A CB -0.474 18.464 19.000 -0.103 0.000 0.810 327 A HN 0.518 nan 8.150 nan 0.000 0.446 328 Q N -0.085 119.612 119.800 -0.172 0.000 2.230 328 Q HA -0.040 4.293 4.340 -0.012 0.000 0.202 328 Q C 1.911 177.846 176.000 -0.110 0.000 0.963 328 Q CA 1.375 57.104 55.803 -0.122 0.000 0.866 328 Q CB -0.083 28.601 28.738 -0.091 0.000 0.931 328 Q HN 0.547 nan 8.270 nan 0.000 0.452 329 K N -0.012 120.294 120.400 -0.158 0.000 2.057 329 K HA -0.066 4.247 4.320 -0.012 0.000 0.206 329 K C 1.909 178.479 176.600 -0.050 0.000 1.050 329 K CA 0.840 57.085 56.287 -0.071 0.000 0.935 329 K CB -0.208 32.206 32.500 -0.144 0.000 0.715 329 K HN 0.259 nan 8.250 nan 0.000 0.439 330 I N 1.470 121.849 120.570 -0.318 0.000 2.099 330 I HA -0.239 3.924 4.170 -0.012 0.000 0.239 330 I C 2.574 178.641 176.117 -0.084 0.000 1.066 330 I CA 1.394 62.516 61.300 -0.297 0.000 1.324 330 I CB -1.598 36.102 38.000 -0.499 0.000 1.037 330 I HN 0.051 nan 8.210 nan 0.000 0.401 331 A N 1.172 123.927 122.820 -0.107 0.000 1.927 331 A HA -0.269 4.044 4.320 -0.012 0.000 0.220 331 A C 2.072 179.646 177.584 -0.015 0.000 1.185 331 A CA 2.328 54.330 52.037 -0.058 0.000 0.639 331 A CB -0.897 18.060 19.000 -0.073 0.000 0.820 331 A HN 0.478 nan 8.150 nan 0.000 0.451 332 N N -0.042 118.657 118.700 -0.002 0.000 2.223 332 N HA -0.037 4.696 4.740 -0.012 0.000 0.185 332 N C 1.670 177.206 175.510 0.044 0.000 1.016 332 N CA 1.574 54.635 53.050 0.019 0.000 0.863 332 N CB -0.434 38.068 38.487 0.025 0.000 0.983 332 N HN 0.511 nan 8.380 nan 0.000 0.429 333 A N 0.015 122.891 122.820 0.093 0.000 2.030 333 A HA 0.132 4.445 4.320 -0.012 0.000 0.215 333 A C 1.567 179.201 177.584 0.083 0.000 1.164 333 A CA 0.545 52.644 52.037 0.102 0.000 0.697 333 A CB -0.153 18.968 19.000 0.202 0.000 0.827 333 A HN 0.295 nan 8.150 nan 0.000 0.457 334 N N 0.054 118.799 118.700 0.075 0.000 2.270 334 N HA 0.099 4.832 4.740 -0.012 0.000 0.198 334 N C -0.340 175.190 175.510 0.033 0.000 1.117 334 N CA -0.193 52.893 53.050 0.061 0.000 0.845 334 N CB 0.353 38.877 38.487 0.061 0.000 0.980 334 N HN 0.228 nan 8.380 nan 0.000 0.486 335 S N 0.703 116.416 115.700 0.021 0.000 2.672 335 S HA 0.459 4.922 4.470 -0.012 0.000 0.276 335 S C 0.233 174.840 174.600 0.012 0.000 1.207 335 S CA -0.861 57.345 58.200 0.011 0.000 1.002 335 S CB 1.612 64.813 63.200 0.002 0.000 0.998 335 S HN 0.240 nan 8.310 nan 0.000 0.542 336 A N 2.521 125.346 122.820 0.008 0.000 2.573 336 A HA 0.094 4.406 4.320 -0.012 0.000 0.250 336 A C 0.436 178.023 177.584 0.005 0.000 1.049 336 A CA 0.069 52.111 52.037 0.007 0.000 0.767 336 A CB -0.162 18.840 19.000 0.004 0.000 0.965 336 A HN 0.612 nan 8.150 nan 0.000 0.514 337 Q N 2.190 121.994 119.800 0.006 0.000 2.327 337 Q HA 0.356 4.689 4.340 -0.012 0.000 0.254 337 Q C -1.496 174.505 176.000 0.000 0.000 0.952 337 Q CA -0.996 54.809 55.803 0.003 0.000 0.884 337 Q CB -0.314 28.425 28.738 0.003 0.000 1.224 337 Q HN 0.653 nan 8.270 nan 0.000 0.422 338 P HA 0.000 nan 4.420 nan 0.000 0.216 338 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 338 P CB 0.000 31.698 31.700 -0.003 0.000 0.726